REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dgm_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKQVTDLRSE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DATA SEQUENCE DGNARQNLAT FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN DATA SEQUENCE MVADLWHAPA PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DATA SEQUENCE DKPNLVCGPV QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT DATA SEQUENCE IGVVPTFGVT YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP DATA SEQUENCE FVAPDIVWDF RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN DATA SEQUENCE VDYLGGQIGT FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY DATA SEQUENCE LADEIAKLGP YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR DATA SEQUENCE GWQVPAFTLG GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 K N 1.175 121.571 120.400 -0.006 0.000 2.209 4 K HA -0.101 4.205 4.320 -0.022 0.000 0.204 4 K C 1.775 178.368 176.600 -0.010 0.000 1.048 4 K CA 1.672 57.955 56.287 -0.007 0.000 0.940 4 K CB 0.081 32.578 32.500 -0.006 0.000 0.729 4 K HN 0.354 nan 8.250 nan 0.000 0.451 5 Q N 0.108 119.901 119.800 -0.012 0.000 2.119 5 Q HA -0.112 4.215 4.340 -0.022 0.000 0.201 5 Q C 1.781 177.771 176.000 -0.016 0.000 0.972 5 Q CA 1.335 57.128 55.803 -0.016 0.000 0.847 5 Q CB 0.271 28.999 28.738 -0.016 0.000 0.903 5 Q HN 0.167 nan 8.270 nan 0.000 0.433 6 V N 0.324 120.230 119.914 -0.012 0.000 2.488 6 V HA -0.187 3.919 4.120 -0.022 0.000 0.246 6 V C 2.482 178.570 176.094 -0.010 0.000 1.046 6 V CA 1.896 64.190 62.300 -0.011 0.000 1.053 6 V CB -0.822 30.996 31.823 -0.008 0.000 0.679 6 V HN 0.624 nan 8.190 nan 0.000 0.458 7 T N -2.335 112.214 114.554 -0.009 0.000 2.904 7 T HA -0.177 4.160 4.350 -0.022 0.000 0.267 7 T C 1.516 176.210 174.700 -0.009 0.000 1.059 7 T CA 1.423 63.519 62.100 -0.007 0.000 1.137 7 T CB -0.355 68.510 68.868 -0.005 0.000 0.879 7 T HN 0.386 nan 8.240 nan 0.000 0.467 8 D N 1.106 121.499 120.400 -0.012 0.000 2.144 8 D HA 0.019 4.646 4.640 -0.022 0.000 0.200 8 D C 1.996 178.286 176.300 -0.016 0.000 0.978 8 D CA 0.573 54.565 54.000 -0.014 0.000 0.833 8 D CB -0.388 40.401 40.800 -0.018 0.000 0.961 8 D HN 0.288 nan 8.370 nan 0.000 0.470 9 L N 1.227 122.439 121.223 -0.018 0.000 2.093 9 L HA -0.088 4.238 4.340 -0.022 0.000 0.208 9 L C 2.295 179.156 176.870 -0.014 0.000 1.085 9 L CA 1.497 56.325 54.840 -0.019 0.000 0.755 9 L CB -0.389 41.658 42.059 -0.019 0.000 0.904 9 L HN -0.139 nan 8.230 nan 0.000 0.435 10 R N -1.146 119.347 120.500 -0.011 0.000 2.091 10 R HA -0.147 4.179 4.340 -0.022 0.000 0.238 10 R C 2.143 178.438 176.300 -0.008 0.000 1.136 10 R CA 1.797 57.892 56.100 -0.009 0.000 0.959 10 R CB -0.282 30.015 30.300 -0.006 0.000 0.856 10 R HN 0.412 nan 8.270 nan 0.000 0.437 11 S N 0.617 116.312 115.700 -0.008 0.000 2.383 11 S HA -0.100 4.356 4.470 -0.022 0.000 0.227 11 S C 1.562 176.156 174.600 -0.010 0.000 1.026 11 S CA 1.268 59.464 58.200 -0.006 0.000 0.981 11 S CB -0.104 63.093 63.200 -0.005 0.000 0.818 11 S HN 0.450 nan 8.310 nan 0.000 0.472 12 E N 0.471 120.663 120.200 -0.013 0.000 2.153 12 E HA -0.143 4.193 4.350 -0.022 0.000 0.194 12 E C 2.017 178.607 176.600 -0.016 0.000 0.988 12 E CA 0.877 57.267 56.400 -0.017 0.000 0.811 12 E CB -0.156 29.532 29.700 -0.020 0.000 0.746 12 E HN 0.305 nan 8.360 nan 0.000 0.466 13 L N 0.219 121.434 121.223 -0.014 0.000 2.068 13 L HA -0.059 4.267 4.340 -0.022 0.000 0.204 13 L C 1.874 178.737 176.870 -0.012 0.000 1.076 13 L CA 1.462 56.294 54.840 -0.013 0.000 0.753 13 L CB 0.043 42.095 42.059 -0.011 0.000 0.910 13 L HN 0.043 nan 8.230 nan 0.000 0.439 14 L N -1.057 120.161 121.223 -0.009 0.000 2.416 14 L HA 0.129 4.455 4.340 -0.022 0.000 0.216 14 L C 0.107 176.975 176.870 -0.004 0.000 1.098 14 L CA -0.387 54.450 54.840 -0.006 0.000 0.840 14 L CB -0.482 41.576 42.059 -0.003 0.000 0.981 14 L HN 0.128 nan 8.230 nan 0.000 0.462 15 D N 1.421 121.818 120.400 -0.005 0.000 2.472 15 D HA 0.045 4.671 4.640 -0.022 0.000 0.237 15 D C 0.621 176.918 176.300 -0.005 0.000 1.141 15 D CA 0.264 54.263 54.000 -0.001 0.000 0.875 15 D CB 0.887 41.685 40.800 -0.003 0.000 1.192 15 D HN 0.105 nan 8.370 nan 0.000 0.450 16 S N 1.908 117.612 115.700 0.008 0.000 2.617 16 S HA 0.158 4.615 4.470 -0.022 0.000 0.259 16 S C 1.284 175.866 174.600 -0.029 0.000 1.301 16 S CA -0.662 57.542 58.200 0.008 0.000 0.984 16 S CB 1.340 64.568 63.200 0.047 0.000 0.954 16 S HN 0.396 nan 8.310 nan 0.000 0.572 17 R N 0.417 120.871 120.500 -0.078 0.000 2.115 17 R HA -0.113 4.214 4.340 -0.022 0.000 0.239 17 R C 1.484 177.550 176.300 -0.390 0.000 1.133 17 R CA 2.226 58.160 56.100 -0.277 0.000 0.935 17 R CB -1.184 28.869 30.300 -0.410 0.000 0.853 17 R HN 0.782 nan 8.270 nan 0.000 0.433 18 F N -1.702 118.259 119.950 0.019 0.000 2.776 18 F HA 0.315 4.828 4.527 -0.024 0.000 0.300 18 F C 1.936 177.742 175.800 0.010 0.000 1.116 18 F CA 0.630 58.639 58.000 0.014 0.000 1.375 18 F CB 0.206 39.215 39.000 0.015 0.000 1.109 18 F HN 0.205 nan 8.300 nan 0.000 0.585 19 G N -0.142 108.733 108.800 0.126 0.000 3.088 19 G HA2 0.349 4.295 3.960 -0.022 0.000 0.217 19 G HA3 0.349 4.295 3.960 -0.022 0.000 0.217 19 G C 0.613 175.537 174.900 0.040 0.000 1.159 19 G CA 0.265 45.414 45.100 0.081 0.000 0.760 19 G HN 0.290 nan 8.290 nan 0.000 0.550 20 A N 0.381 123.210 122.820 0.016 0.000 2.425 20 A HA 0.444 4.750 4.320 -0.022 0.000 0.249 20 A C 1.462 179.048 177.584 0.003 0.000 1.084 20 A CA -0.068 51.966 52.037 -0.005 0.000 0.781 20 A CB 0.717 19.696 19.000 -0.035 0.000 1.019 20 A HN 0.243 nan 8.150 nan 0.000 0.490 21 K N 1.274 121.674 120.400 0.000 0.000 2.097 21 K HA -0.141 4.165 4.320 -0.022 0.000 0.206 21 K C 1.855 178.456 176.600 0.001 0.000 1.049 21 K CA 1.865 58.154 56.287 0.003 0.000 0.933 21 K CB -0.150 32.349 32.500 -0.001 0.000 0.717 21 K HN 0.847 nan 8.250 nan 0.000 0.442 22 S N 0.382 116.077 115.700 -0.008 0.000 2.507 22 S HA -0.119 4.338 4.470 -0.022 0.000 0.235 22 S C 1.611 176.204 174.600 -0.011 0.000 0.988 22 S CA 0.754 58.948 58.200 -0.010 0.000 0.944 22 S CB -0.208 62.983 63.200 -0.016 0.000 0.762 22 S HN 0.454 nan 8.310 nan 0.000 0.526 23 I N 1.980 122.544 120.570 -0.011 0.000 3.941 23 I HA 0.161 4.318 4.170 -0.022 0.000 0.335 23 I C 1.428 177.563 176.117 0.030 0.000 1.402 23 I CA 0.152 61.451 61.300 -0.002 0.000 1.112 23 I CB 0.183 38.164 38.000 -0.030 0.000 1.043 23 I HN 0.430 nan 8.210 nan 0.000 0.395 24 S N -1.017 114.697 115.700 0.024 0.000 2.593 24 S HA 0.090 4.547 4.470 -0.022 0.000 0.217 24 S C 0.831 175.444 174.600 0.023 0.000 0.966 24 S CA 0.160 58.378 58.200 0.030 0.000 0.914 24 S CB -0.574 62.640 63.200 0.024 0.000 0.776 24 S HN 0.469 nan 8.310 nan 0.000 0.523 25 T N -0.746 113.817 114.554 0.016 0.000 2.930 25 T HA 0.702 5.039 4.350 -0.022 0.000 0.290 25 T C -0.189 174.515 174.700 0.007 0.000 1.052 25 T CA -1.064 61.043 62.100 0.011 0.000 1.017 25 T CB 0.877 69.750 68.868 0.008 0.000 1.137 25 T HN 0.181 nan 8.240 nan 0.000 0.511 26 I N 1.831 122.403 120.570 0.003 0.000 2.634 26 I HA 0.423 4.579 4.170 -0.022 0.000 0.284 26 I C 1.313 177.423 176.117 -0.013 0.000 1.124 26 I CA -0.721 60.576 61.300 -0.004 0.000 1.417 26 I CB 0.712 38.709 38.000 -0.004 0.000 1.396 26 I HN 0.952 nan 8.210 nan 0.000 0.571 27 A N 4.976 127.783 122.820 -0.022 0.000 2.466 27 A HA 0.068 4.375 4.320 -0.022 0.000 0.238 27 A C 0.159 177.720 177.584 -0.038 0.000 1.074 27 A CA -0.158 51.858 52.037 -0.035 0.000 0.774 27 A CB 0.175 19.146 19.000 -0.048 0.000 1.015 27 A HN 0.728 nan 8.150 nan 0.000 0.498 28 E N 0.262 120.433 120.200 -0.049 0.000 2.373 28 E HA 0.327 4.663 4.350 -0.022 0.000 0.267 28 E C 0.675 177.239 176.600 -0.059 0.000 1.032 28 E CA 0.865 57.234 56.400 -0.052 0.000 0.889 28 E CB 0.525 30.185 29.700 -0.068 0.000 0.984 28 E HN 0.674 nan 8.360 nan 0.000 0.425 29 S N 2.086 117.759 115.700 -0.046 0.000 2.820 29 S HA 0.262 4.718 4.470 -0.022 0.000 0.265 29 S C 0.595 175.176 174.600 -0.031 0.000 1.043 29 S CA -0.540 57.634 58.200 -0.043 0.000 1.245 29 S CB 0.226 63.406 63.200 -0.034 0.000 1.187 29 S HN 0.288 nan 8.310 nan 0.000 0.673 30 K N 1.396 121.782 120.400 -0.024 0.000 2.362 30 K HA 0.475 4.781 4.320 -0.022 0.000 0.203 30 K C 0.463 177.066 176.600 0.005 0.000 1.198 30 K CA 0.575 56.856 56.287 -0.009 0.000 0.908 30 K CB 0.329 32.827 32.500 -0.005 0.000 1.236 30 K HN 0.288 nan 8.250 nan 0.000 0.487 31 R N -0.682 119.822 120.500 0.007 0.000 2.854 31 R HA 0.360 4.686 4.340 -0.022 0.000 0.271 31 R C -0.932 175.400 176.300 0.054 0.000 0.996 31 R CA -0.977 55.149 56.100 0.044 0.000 0.961 31 R CB 1.001 31.326 30.300 0.041 0.000 1.182 31 R HN -0.109 nan 8.270 nan 0.000 0.479 32 F N 2.658 122.592 119.950 -0.026 0.000 2.578 32 F HA 0.148 4.662 4.527 -0.022 0.000 0.376 32 F C -1.567 174.211 175.800 -0.037 0.000 1.085 32 F CA -1.180 56.803 58.000 -0.028 0.000 1.260 32 F CB 0.421 39.404 39.000 -0.029 0.000 1.095 32 F HN 0.281 nan 8.300 nan 0.000 0.573 33 P HA -0.052 nan 4.420 nan 0.000 0.267 33 P C 0.288 177.635 177.300 0.079 0.000 1.200 33 P CA -0.120 62.962 63.100 -0.030 0.000 0.772 33 P CB 0.684 32.310 31.700 -0.124 0.000 0.855 34 L N 2.661 123.863 121.223 -0.034 0.000 2.145 34 L HA 0.087 4.413 4.340 -0.022 0.000 0.201 34 L C 0.758 177.471 176.870 -0.261 0.000 1.075 34 L CA 1.656 56.385 54.840 -0.186 0.000 0.773 34 L CB -0.482 41.350 42.059 -0.378 0.000 0.936 34 L HN 0.371 nan 8.230 nan 0.000 0.451 35 H N 0.212 119.310 119.070 0.046 0.000 2.595 35 H HA 0.394 4.936 4.556 -0.023 0.000 0.346 35 H C -0.482 174.862 175.328 0.028 0.000 1.181 35 H CA -0.663 55.406 56.048 0.034 0.000 1.242 35 H CB 0.837 30.611 29.762 0.019 0.000 1.652 35 H HN 0.285 nan 8.280 nan 0.000 0.548 36 E N 1.373 121.675 120.200 0.170 0.000 2.314 36 E HA 0.476 4.813 4.350 -0.022 0.000 0.262 36 E C -0.052 176.588 176.600 0.066 0.000 1.093 36 E CA -0.690 55.763 56.400 0.089 0.000 0.908 36 E CB 1.574 31.314 29.700 0.068 0.000 1.091 36 E HN 0.533 nan 8.360 nan 0.000 0.425 37 M N -1.076 118.545 119.600 0.035 0.000 2.716 37 M HA 0.512 4.978 4.480 -0.022 0.000 0.278 37 M C -0.795 175.508 176.300 0.004 0.000 1.281 37 M CA -1.198 54.112 55.300 0.016 0.000 0.814 37 M CB 1.757 34.364 32.600 0.011 0.000 1.719 37 M HN 0.198 nan 8.290 nan 0.000 0.457 38 R N 1.616 122.112 120.500 -0.006 0.000 2.504 38 R HA -0.015 4.311 4.340 -0.022 0.000 0.291 38 R C 0.349 176.645 176.300 -0.007 0.000 0.974 38 R CA 0.759 56.852 56.100 -0.012 0.000 1.077 38 R CB 0.128 30.413 30.300 -0.024 0.000 0.926 38 R HN 0.841 nan 8.270 nan 0.000 0.407 39 D N 1.874 122.272 120.400 -0.004 0.000 2.219 39 D HA -0.208 4.418 4.640 -0.022 0.000 0.205 39 D C 0.994 177.310 176.300 0.028 0.000 0.970 39 D CA 1.313 55.319 54.000 0.009 0.000 0.851 39 D CB 0.045 40.843 40.800 -0.003 0.000 0.943 39 D HN 0.624 nan 8.370 nan 0.000 0.488 40 D N 1.018 121.419 120.400 0.003 0.000 2.178 40 D HA -0.142 4.484 4.640 -0.022 0.000 0.202 40 D C 2.072 178.388 176.300 0.028 0.000 0.974 40 D CA 0.599 54.610 54.000 0.018 0.000 0.841 40 D CB -0.520 40.263 40.800 -0.029 0.000 0.953 40 D HN 0.319 nan 8.370 nan 0.000 0.478 41 V N 1.283 121.182 119.914 -0.025 0.000 2.453 41 V HA -0.082 4.024 4.120 -0.022 0.000 0.247 41 V C 2.859 178.932 176.094 -0.035 0.000 1.048 41 V CA 1.473 63.733 62.300 -0.065 0.000 1.049 41 V CB -0.679 31.102 31.823 -0.071 0.000 0.672 41 V HN 0.354 nan 8.190 nan 0.000 0.457 42 A N -0.310 122.511 122.820 0.001 0.000 1.902 42 A HA -0.225 4.082 4.320 -0.022 0.000 0.217 42 A C 2.102 179.690 177.584 0.007 0.000 1.181 42 A CA 1.956 53.991 52.037 -0.003 0.000 0.623 42 A CB -0.658 18.348 19.000 0.010 0.000 0.818 42 A HN 0.545 nan 8.150 nan 0.000 0.443 43 F N 0.421 120.328 119.950 -0.070 0.000 2.146 43 F HA -0.123 4.397 4.527 -0.011 0.000 0.298 43 F C 2.343 178.098 175.800 -0.075 0.000 1.096 43 F CA 2.110 60.069 58.000 -0.068 0.000 1.275 43 F CB -0.307 38.657 39.000 -0.060 0.000 1.008 43 F HN 0.292 nan 8.300 nan 0.000 0.480 44 Q N 1.014 120.756 119.800 -0.098 0.000 2.084 44 Q HA -0.159 4.168 4.340 -0.022 0.000 0.202 44 Q C 2.119 177.994 176.000 -0.208 0.000 0.978 44 Q CA 2.365 58.063 55.803 -0.175 0.000 0.844 44 Q CB -0.572 28.093 28.738 -0.123 0.000 0.898 44 Q HN 0.629 nan 8.270 nan 0.000 0.426 45 I N -0.275 120.203 120.570 -0.152 0.000 2.163 45 I HA -0.296 3.861 4.170 -0.022 0.000 0.243 45 I C 2.039 178.048 176.117 -0.178 0.000 1.085 45 I CA 1.264 62.495 61.300 -0.115 0.000 1.347 45 I CB -0.274 37.677 38.000 -0.081 0.000 1.044 45 I HN 0.259 nan 8.210 nan 0.000 0.408 46 I N 0.466 120.890 120.570 -0.243 0.000 2.286 46 I HA -0.271 3.885 4.170 -0.022 0.000 0.245 46 I C 2.295 178.182 176.117 -0.383 0.000 1.104 46 I CA 1.439 62.579 61.300 -0.267 0.000 1.397 46 I CB -0.524 37.337 38.000 -0.233 0.000 1.072 46 I HN 0.310 nan 8.210 nan 0.000 0.417 47 N N 1.240 119.588 118.700 -0.586 0.000 2.069 47 N HA -0.245 4.482 4.740 -0.022 0.000 0.191 47 N C 1.502 176.599 175.510 -0.687 0.000 1.031 47 N CA 1.946 54.588 53.050 -0.681 0.000 0.852 47 N CB -0.009 37.940 38.487 -0.897 0.000 1.018 47 N HN 0.158 nan 8.380 nan 0.000 0.423 48 D N 0.238 120.351 120.400 -0.478 0.000 2.117 48 D HA -0.130 4.497 4.640 -0.022 0.000 0.197 48 D C 1.682 177.812 176.300 -0.283 0.000 0.987 48 D CA 0.881 54.667 54.000 -0.356 0.000 0.829 48 D CB -0.338 40.455 40.800 -0.013 0.000 0.961 48 D HN 0.500 nan 8.370 nan 0.000 0.460 49 E N 0.257 120.326 120.200 -0.218 0.000 2.085 49 E HA -0.124 4.212 4.350 -0.022 0.000 0.194 49 E C 2.219 178.727 176.600 -0.153 0.000 0.994 49 E CA 0.424 56.743 56.400 -0.135 0.000 0.801 49 E CB -0.150 29.478 29.700 -0.120 0.000 0.743 49 E HN 0.305 nan 8.360 nan 0.000 0.453 50 L N 0.415 121.481 121.223 -0.261 0.000 2.447 50 L HA -0.184 4.143 4.340 -0.022 0.000 0.225 50 L C 1.856 178.649 176.870 -0.128 0.000 1.148 50 L CA 0.533 55.245 54.840 -0.212 0.000 0.808 50 L CB -0.386 41.520 42.059 -0.256 0.000 0.928 50 L HN 0.175 nan 8.230 nan 0.000 0.448 51 Y N -1.017 119.257 120.300 -0.044 0.000 2.421 51 Y HA -0.137 4.398 4.550 -0.026 0.000 0.292 51 Y C 2.089 177.970 175.900 -0.032 0.000 1.136 51 Y CA 0.275 58.355 58.100 -0.034 0.000 1.255 51 Y CB -0.208 38.232 38.460 -0.032 0.000 0.991 51 Y HN 0.095 nan 8.280 nan 0.000 0.552 52 L N 0.061 121.344 121.223 0.099 0.000 2.610 52 L HA -0.102 4.225 4.340 -0.022 0.000 0.232 52 L C 1.068 177.954 176.870 0.027 0.000 1.149 52 L CA 1.214 56.083 54.840 0.049 0.000 0.872 52 L CB -0.769 41.302 42.059 0.021 0.000 0.992 52 L HN 0.194 nan 8.230 nan 0.000 0.447 53 D N -0.071 120.346 120.400 0.027 0.000 2.249 53 D HA 0.156 4.782 4.640 -0.022 0.000 0.205 53 D C 1.409 177.723 176.300 0.024 0.000 0.962 53 D CA 0.997 55.005 54.000 0.014 0.000 0.860 53 D CB 0.646 41.448 40.800 0.003 0.000 0.955 53 D HN 0.348 nan 8.370 nan 0.000 0.505 54 G N 0.527 109.351 108.800 0.040 0.000 2.660 54 G HA2 -0.225 3.722 3.960 -0.022 0.000 0.247 54 G HA3 -0.225 3.722 3.960 -0.022 0.000 0.247 54 G C -0.428 174.491 174.900 0.032 0.000 1.328 54 G CA -0.505 44.610 45.100 0.025 0.000 0.884 54 G HN 0.217 nan 8.290 nan 0.000 0.531 55 N N 1.058 119.765 118.700 0.012 0.000 2.457 55 N HA 0.522 5.249 4.740 -0.022 0.000 0.250 55 N C 1.381 176.921 175.510 0.050 0.000 0.982 55 N CA 0.636 53.703 53.050 0.028 0.000 0.941 55 N CB 1.296 39.781 38.487 -0.004 0.000 1.120 55 N HN 1.150 nan 8.380 nan 0.000 0.505 56 A N 4.878 127.738 122.820 0.068 0.000 1.978 56 A HA -0.145 4.161 4.320 -0.022 0.000 0.220 56 A C 1.956 179.610 177.584 0.117 0.000 1.170 56 A CA 1.074 53.157 52.037 0.076 0.000 0.636 56 A CB -0.080 18.962 19.000 0.071 0.000 0.810 56 A HN 0.634 nan 8.150 nan 0.000 0.448 57 R N -0.224 120.375 120.500 0.166 0.000 2.189 57 R HA -0.065 4.262 4.340 -0.022 0.000 0.223 57 R C 1.490 178.002 176.300 0.353 0.000 1.092 57 R CA 1.223 57.490 56.100 0.279 0.000 0.989 57 R CB -0.470 30.005 30.300 0.292 0.000 0.876 57 R HN 0.737 nan 8.270 nan 0.000 0.457 58 Q N 0.284 120.205 119.800 0.203 0.000 2.319 58 Q HA 0.045 4.372 4.340 -0.022 0.000 0.202 58 Q C -0.052 176.051 176.000 0.172 0.000 0.896 58 Q CA -0.268 55.621 55.803 0.144 0.000 0.942 58 Q CB 0.213 28.826 28.738 -0.208 0.000 1.083 58 Q HN 0.061 nan 8.270 nan 0.000 0.510 59 N N 1.289 120.048 118.700 0.097 0.000 2.415 59 N HA 0.049 4.775 4.740 -0.022 0.000 0.250 59 N C -0.086 175.424 175.510 -0.001 0.000 1.127 59 N CA 0.130 53.215 53.050 0.058 0.000 0.945 59 N CB 0.438 38.950 38.487 0.042 0.000 1.196 59 N HN 0.189 nan 8.380 nan 0.000 0.499 60 L N 2.114 123.323 121.223 -0.023 0.000 2.653 60 L HA 0.279 4.605 4.340 -0.022 0.000 0.231 60 L C 1.610 178.433 176.870 -0.077 0.000 1.153 60 L CA -0.085 54.666 54.840 -0.148 0.000 0.933 60 L CB -0.011 41.903 42.059 -0.242 0.000 1.175 60 L HN 0.494 nan 8.230 nan 0.000 0.473 61 A N -0.815 122.004 122.820 -0.001 0.000 1.997 61 A HA 0.037 4.344 4.320 -0.022 0.000 0.212 61 A C 1.353 178.997 177.584 0.101 0.000 1.178 61 A CA 0.519 52.590 52.037 0.058 0.000 0.698 61 A CB 0.013 19.058 19.000 0.074 0.000 0.842 61 A HN 0.257 nan 8.150 nan 0.000 0.458 62 T N -1.845 112.749 114.554 0.066 0.000 2.899 62 T HA 0.401 4.738 4.350 -0.022 0.000 0.295 62 T C 0.227 175.001 174.700 0.123 0.000 1.033 62 T CA -0.185 61.992 62.100 0.129 0.000 1.084 62 T CB 0.141 69.040 68.868 0.052 0.000 0.979 62 T HN 0.169 nan 8.240 nan 0.000 0.532 63 F N 1.155 121.060 119.950 -0.075 0.000 2.717 63 F HA 0.321 4.835 4.527 -0.023 0.000 0.295 63 F C 1.518 177.208 175.800 -0.183 0.000 1.117 63 F CA -0.654 57.278 58.000 -0.114 0.000 1.361 63 F CB -0.096 38.894 39.000 -0.016 0.000 1.112 63 F HN 0.451 nan 8.300 nan 0.000 0.594 64 C N 1.268 120.605 119.300 0.061 0.000 2.534 64 C HA 0.279 4.726 4.460 -0.022 0.000 0.385 64 C C 0.620 175.585 174.990 -0.043 0.000 1.264 64 C CA -1.195 57.813 59.018 -0.016 0.000 2.342 64 C CB 0.276 27.945 27.740 -0.118 0.000 2.564 64 C HN 0.172 nan 8.230 nan 0.000 0.603 65 Q N 1.488 121.276 119.800 -0.020 0.000 2.286 65 Q HA 0.078 4.404 4.340 -0.022 0.000 0.290 65 Q C 1.071 177.091 176.000 0.033 0.000 1.049 65 Q CA 0.728 56.541 55.803 0.017 0.000 0.923 65 Q CB 0.512 29.276 28.738 0.044 0.000 1.183 65 Q HN 0.982 nan 8.270 nan 0.000 0.383 66 T N -1.362 113.249 114.554 0.094 0.000 3.084 66 T HA 0.334 4.670 4.350 -0.022 0.000 0.270 66 T C -0.162 174.680 174.700 0.236 0.000 1.008 66 T CA -0.516 61.657 62.100 0.123 0.000 0.900 66 T CB 0.148 69.088 68.868 0.121 0.000 1.084 66 T HN 0.528 nan 8.240 nan 0.000 0.538 67 W N 1.398 122.721 121.300 0.038 0.000 3.372 67 W HA 0.551 5.199 4.660 -0.020 0.000 0.315 67 W C -2.226 174.333 176.519 0.067 0.000 1.223 67 W CA -0.643 56.742 57.345 0.067 0.000 1.202 67 W CB 1.549 31.045 29.460 0.060 0.000 1.367 67 W HN -0.018 nan 8.180 nan 0.000 0.531 68 D N 3.374 123.344 120.400 -0.717 0.000 2.756 68 D HA 0.134 4.760 4.640 -0.022 0.000 0.226 68 D C -0.793 174.772 176.300 -1.225 0.000 1.186 68 D CA -0.480 53.142 54.000 -0.630 0.000 0.845 68 D CB 2.163 42.714 40.800 -0.415 0.000 1.610 68 D HN 0.406 nan 8.370 nan 0.000 0.465 69 D N -0.425 119.525 120.400 -0.749 0.000 2.371 69 D HA -0.040 4.586 4.640 -0.022 0.000 0.242 69 D C 0.906 177.084 176.300 -0.204 0.000 1.218 69 D CA -0.228 53.471 54.000 -0.500 0.000 0.945 69 D CB 1.227 42.069 40.800 0.071 0.000 1.137 69 D HN 0.465 nan 8.370 nan 0.000 0.464 70 E N -0.226 119.890 120.200 -0.140 0.000 2.118 70 E HA -0.265 4.072 4.350 -0.022 0.000 0.195 70 E C 1.209 177.750 176.600 -0.098 0.000 0.992 70 E CA 1.054 57.383 56.400 -0.119 0.000 0.804 70 E CB 0.017 29.663 29.700 -0.091 0.000 0.741 70 E HN 0.378 nan 8.360 nan 0.000 0.458 71 N N -0.036 118.571 118.700 -0.155 0.000 2.289 71 N HA -0.121 4.605 4.740 -0.022 0.000 0.184 71 N C 1.739 177.008 175.510 -0.403 0.000 1.016 71 N CA 0.827 53.685 53.050 -0.320 0.000 0.872 71 N CB -0.048 38.115 38.487 -0.540 0.000 0.973 71 N HN 0.083 nan 8.380 nan 0.000 0.433 72 V N 1.042 120.762 119.914 -0.323 0.000 2.379 72 V HA -0.160 3.946 4.120 -0.022 0.000 0.245 72 V C 2.053 178.022 176.094 -0.209 0.000 1.044 72 V CA 1.243 63.384 62.300 -0.266 0.000 1.036 72 V CB -0.531 31.176 31.823 -0.194 0.000 0.664 72 V HN 0.412 nan 8.190 nan 0.000 0.453 73 H N 0.482 119.419 119.070 -0.222 0.000 2.353 73 H HA -0.124 4.421 4.556 -0.019 0.000 0.300 73 H C 2.377 177.622 175.328 -0.139 0.000 1.090 73 H CA 1.618 57.562 56.048 -0.173 0.000 1.327 73 H CB 0.141 29.797 29.762 -0.177 0.000 1.383 73 H HN 0.433 nan 8.280 nan 0.000 0.508 74 K N 0.541 120.924 120.400 -0.028 0.000 2.025 74 K HA -0.069 4.237 4.320 -0.022 0.000 0.207 74 K C 2.428 178.984 176.600 -0.075 0.000 1.049 74 K CA 0.653 56.907 56.287 -0.055 0.000 0.933 74 K CB -0.057 32.399 32.500 -0.074 0.000 0.714 74 K HN 0.163 nan 8.250 nan 0.000 0.438 75 L N 0.574 121.726 121.223 -0.119 0.000 2.046 75 L HA -0.186 4.141 4.340 -0.022 0.000 0.208 75 L C 2.616 179.442 176.870 -0.072 0.000 1.077 75 L CA 0.852 55.635 54.840 -0.097 0.000 0.747 75 L CB -0.327 41.654 42.059 -0.131 0.000 0.896 75 L HN 0.243 nan 8.230 nan 0.000 0.432 76 M N -0.627 118.914 119.600 -0.097 0.000 2.132 76 M HA -0.225 4.241 4.480 -0.022 0.000 0.263 76 M C 1.923 178.183 176.300 -0.066 0.000 1.065 76 M CA 1.722 56.967 55.300 -0.092 0.000 1.122 76 M CB -1.068 31.445 32.600 -0.145 0.000 1.365 76 M HN 0.217 nan 8.290 nan 0.000 0.411 77 D N 0.293 120.660 120.400 -0.055 0.000 2.144 77 D HA -0.110 4.516 4.640 -0.022 0.000 0.199 77 D C 2.077 178.361 176.300 -0.026 0.000 0.984 77 D CA 0.938 54.918 54.000 -0.034 0.000 0.834 77 D CB 0.049 40.835 40.800 -0.022 0.000 0.955 77 D HN 0.277 nan 8.370 nan 0.000 0.465 78 L N -0.337 120.871 121.223 -0.025 0.000 2.201 78 L HA -0.030 4.296 4.340 -0.022 0.000 0.212 78 L C 1.678 178.545 176.870 -0.005 0.000 1.105 78 L CA 0.796 55.629 54.840 -0.011 0.000 0.775 78 L CB 0.026 42.080 42.059 -0.008 0.000 0.913 78 L HN -0.004 nan 8.230 nan 0.000 0.440 79 S N -0.879 114.810 115.700 -0.019 0.000 2.557 79 S HA 0.134 4.590 4.470 -0.022 0.000 0.223 79 S C 1.658 176.231 174.600 -0.045 0.000 0.969 79 S CA -0.289 57.896 58.200 -0.025 0.000 0.927 79 S CB 0.196 63.381 63.200 -0.024 0.000 0.806 79 S HN 0.285 nan 8.310 nan 0.000 0.489 80 I N 2.337 122.884 120.570 -0.038 0.000 2.381 80 I HA -0.300 3.856 4.170 -0.022 0.000 0.255 80 I C 0.605 176.694 176.117 -0.047 0.000 1.140 80 I CA 1.404 62.679 61.300 -0.041 0.000 1.404 80 I CB -0.015 37.968 38.000 -0.029 0.000 1.075 80 I HN 0.325 nan 8.210 nan 0.000 0.433 81 N N -0.307 118.366 118.700 -0.045 0.000 2.200 81 N HA 0.137 4.864 4.740 -0.022 0.000 0.224 81 N C -0.513 174.904 175.510 -0.154 0.000 1.179 81 N CA -0.239 52.778 53.050 -0.055 0.000 0.877 81 N CB 0.497 38.986 38.487 0.004 0.000 1.072 81 N HN 0.127 nan 8.380 nan 0.000 0.519 82 K N 1.365 121.629 120.400 -0.226 0.000 2.285 82 K HA 0.158 4.464 4.320 -0.022 0.000 0.286 82 K C -0.628 175.616 176.600 -0.594 0.000 1.072 82 K CA -0.490 55.467 56.287 -0.551 0.000 0.913 82 K CB 0.592 32.937 32.500 -0.258 0.000 1.067 82 K HN 0.009 nan 8.250 nan 0.000 0.479 83 N N 2.927 121.033 118.700 -0.990 0.000 2.415 83 N HA -0.030 4.697 4.740 -0.022 0.000 0.246 83 N C 0.408 175.757 175.510 -0.269 0.000 1.078 83 N CA -0.237 52.539 53.050 -0.457 0.000 0.942 83 N CB 0.330 38.639 38.487 -0.296 0.000 1.140 83 N HN 0.669 nan 8.380 nan 0.000 0.501 84 W N 4.950 126.084 121.300 -0.277 0.000 2.313 84 W HA -0.218 4.428 4.660 -0.024 0.000 0.293 84 W C 1.546 177.946 176.519 -0.197 0.000 1.216 84 W CA 0.845 58.069 57.345 -0.202 0.000 1.223 84 W CB -0.030 29.321 29.460 -0.182 0.000 1.138 84 W HN 0.612 nan 8.180 nan 0.000 0.535 85 I N 0.622 121.150 120.570 -0.071 0.000 2.500 85 I HA -0.127 4.030 4.170 -0.022 0.000 0.252 85 I C 0.423 176.326 176.117 -0.357 0.000 1.142 85 I CA 1.235 62.330 61.300 -0.341 0.000 1.451 85 I CB -0.563 37.046 38.000 -0.651 0.000 1.093 85 I HN -0.249 nan 8.210 nan 0.000 0.430 86 D N 1.943 122.242 120.400 -0.168 0.000 2.545 86 D HA 0.014 4.640 4.640 -0.022 0.000 0.227 86 D C 1.330 177.648 176.300 0.030 0.000 1.150 86 D CA 0.034 54.038 54.000 0.006 0.000 1.046 86 D CB 0.267 41.203 40.800 0.226 0.000 1.098 86 D HN 0.194 nan 8.370 nan 0.000 0.502 87 K N 0.833 121.177 120.400 -0.095 0.000 2.152 87 K HA -0.186 4.120 4.320 -0.022 0.000 0.206 87 K C 1.652 178.348 176.600 0.160 0.000 1.048 87 K CA 0.806 57.041 56.287 -0.087 0.000 0.933 87 K CB 0.217 32.559 32.500 -0.264 0.000 0.721 87 K HN 0.238 nan 8.250 nan 0.000 0.447 88 E N 1.277 121.556 120.200 0.132 0.000 2.170 88 E HA -0.076 4.261 4.350 -0.022 0.000 0.191 88 E C 1.482 178.090 176.600 0.013 0.000 0.981 88 E CA 0.944 57.409 56.400 0.108 0.000 0.830 88 E CB 0.244 29.986 29.700 0.071 0.000 0.775 88 E HN 0.379 nan 8.360 nan 0.000 0.470 89 E N -1.255 118.931 120.200 -0.022 0.000 2.170 89 E HA -0.062 4.275 4.350 -0.022 0.000 0.191 89 E C -0.134 176.161 176.600 -0.509 0.000 0.981 89 E CA 0.503 56.756 56.400 -0.244 0.000 0.830 89 E CB 0.217 29.772 29.700 -0.241 0.000 0.775 89 E HN 0.289 nan 8.360 nan 0.000 0.470 90 Y N 0.407 120.706 120.300 -0.002 0.000 2.495 90 Y HA 0.197 4.733 4.550 -0.024 0.000 0.362 90 Y C -1.809 174.098 175.900 0.011 0.000 0.956 90 Y CA -2.142 55.954 58.100 -0.006 0.000 1.127 90 Y CB 0.779 39.222 38.460 -0.029 0.000 1.173 90 Y HN 0.035 nan 8.280 nan 0.000 0.639 91 P HA -0.237 nan 4.420 nan 0.000 0.218 91 P C 1.373 178.781 177.300 0.180 0.000 1.148 91 P CA 1.437 64.669 63.100 0.220 0.000 0.822 91 P CB 0.705 32.460 31.700 0.092 0.000 0.784 92 Q N 0.185 120.046 119.800 0.102 0.000 2.187 92 Q HA 0.009 4.336 4.340 -0.022 0.000 0.199 92 Q C 2.377 178.405 176.000 0.047 0.000 0.957 92 Q CA 1.400 57.246 55.803 0.071 0.000 0.857 92 Q CB -0.949 27.822 28.738 0.054 0.000 0.929 92 Q HN 0.078 nan 8.270 nan 0.000 0.453 93 S N 0.042 115.780 115.700 0.063 0.000 2.382 93 S HA -0.114 4.343 4.470 -0.022 0.000 0.228 93 S C 1.857 176.431 174.600 -0.043 0.000 1.027 93 S CA 0.947 59.164 58.200 0.028 0.000 0.991 93 S CB -0.447 62.783 63.200 0.051 0.000 0.823 93 S HN 0.582 nan 8.310 nan 0.000 0.469 94 A N 1.464 124.241 122.820 -0.071 0.000 1.902 94 A HA 0.091 4.398 4.320 -0.022 0.000 0.217 94 A C 2.327 179.824 177.584 -0.145 0.000 1.181 94 A CA 1.704 53.610 52.037 -0.220 0.000 0.623 94 A CB -0.989 17.828 19.000 -0.304 0.000 0.818 94 A HN 0.516 nan 8.150 nan 0.000 0.443 95 A N -0.226 122.590 122.820 -0.007 0.000 1.930 95 A HA -0.016 4.290 4.320 -0.022 0.000 0.217 95 A C 2.100 179.642 177.584 -0.071 0.000 1.175 95 A CA 1.383 53.431 52.037 0.017 0.000 0.627 95 A CB -0.530 18.514 19.000 0.074 0.000 0.815 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 I N -0.238 120.258 120.570 -0.123 0.000 2.252 96 I HA -0.226 3.930 4.170 -0.022 0.000 0.245 96 I C 2.375 178.400 176.117 -0.153 0.000 1.102 96 I CA 1.687 62.808 61.300 -0.299 0.000 1.385 96 I CB -0.347 37.486 38.000 -0.279 0.000 1.064 96 I HN 0.469 nan 8.210 nan 0.000 0.414 97 D N 1.373 121.773 120.400 0.001 0.000 2.123 97 D HA -0.196 4.430 4.640 -0.022 0.000 0.196 97 D C 2.291 178.710 176.300 0.199 0.000 0.992 97 D CA 1.381 55.492 54.000 0.185 0.000 0.833 97 D CB 0.067 40.956 40.800 0.148 0.000 0.954 97 D HN 0.311 nan 8.370 nan 0.000 0.455 98 L N 0.188 121.450 121.223 0.065 0.000 2.131 98 L HA -0.103 4.224 4.340 -0.022 0.000 0.210 98 L C 2.905 179.819 176.870 0.073 0.000 1.092 98 L CA 0.774 55.657 54.840 0.071 0.000 0.759 98 L CB -0.225 41.842 42.059 0.013 0.000 0.903 98 L HN -0.022 nan 8.230 nan 0.000 0.435 99 R N -1.100 119.417 120.500 0.029 0.000 2.075 99 R HA -0.119 4.207 4.340 -0.022 0.000 0.232 99 R C 2.418 178.792 176.300 0.124 0.000 1.126 99 R CA 1.516 57.648 56.100 0.052 0.000 0.963 99 R CB -0.640 29.644 30.300 -0.027 0.000 0.858 99 R HN 0.385 nan 8.270 nan 0.000 0.435 100 C N 0.168 119.565 119.300 0.162 0.000 2.429 100 C HA -0.068 4.378 4.460 -0.022 0.000 0.277 100 C C 2.700 177.610 174.990 -0.133 0.000 1.262 100 C CA 0.436 59.546 59.018 0.152 0.000 1.733 100 C CB -0.663 27.197 27.740 0.200 0.000 2.010 100 C HN 0.290 nan 8.230 nan 0.000 0.483 101 V N 1.924 121.840 119.914 0.004 0.000 2.332 101 V HA -0.232 3.875 4.120 -0.022 0.000 0.248 101 V C 2.224 178.286 176.094 -0.053 0.000 1.055 101 V CA 2.157 64.468 62.300 0.019 0.000 1.038 101 V CB -0.684 31.270 31.823 0.220 0.000 0.651 101 V HN 0.535 nan 8.190 nan 0.000 0.450 102 N N -0.120 118.572 118.700 -0.014 0.000 2.120 102 N HA -0.113 4.614 4.740 -0.022 0.000 0.188 102 N C 1.801 177.243 175.510 -0.113 0.000 1.024 102 N CA 1.651 54.679 53.050 -0.036 0.000 0.852 102 N CB -0.349 38.140 38.487 0.005 0.000 1.003 102 N HN 0.448 nan 8.380 nan 0.000 0.424 103 M N -0.194 119.329 119.600 -0.128 0.000 2.132 103 M HA -0.075 4.391 4.480 -0.022 0.000 0.263 103 M C 2.018 178.047 176.300 -0.451 0.000 1.065 103 M CA 0.965 56.116 55.300 -0.248 0.000 1.122 103 M CB -0.209 32.261 32.600 -0.217 0.000 1.365 103 M HN -0.094 nan 8.290 nan 0.000 0.411 104 V N 0.585 120.179 119.914 -0.534 0.000 2.307 104 V HA -0.221 3.886 4.120 -0.022 0.000 0.245 104 V C 2.703 178.297 176.094 -0.833 0.000 1.045 104 V CA 1.991 63.773 62.300 -0.864 0.000 1.024 104 V CB -1.241 29.980 31.823 -1.003 0.000 0.651 104 V HN 0.508 nan 8.190 nan 0.000 0.449 105 A N 0.294 122.865 122.820 -0.414 0.000 1.908 105 A HA -0.322 3.985 4.320 -0.022 0.000 0.218 105 A C 2.037 179.538 177.584 -0.139 0.000 1.181 105 A CA 2.311 54.266 52.037 -0.138 0.000 0.627 105 A CB -0.730 18.239 19.000 -0.052 0.000 0.818 105 A HN 0.640 nan 8.150 nan 0.000 0.445 106 D N -0.674 119.596 120.400 -0.216 0.000 2.117 106 D HA -0.149 4.477 4.640 -0.022 0.000 0.197 106 D C 1.732 177.847 176.300 -0.308 0.000 0.987 106 D CA 1.278 55.157 54.000 -0.202 0.000 0.829 106 D CB -0.232 40.458 40.800 -0.183 0.000 0.961 106 D HN 0.232 nan 8.370 nan 0.000 0.460 107 L N -0.376 120.592 121.223 -0.426 0.000 2.127 107 L HA -0.077 4.249 4.340 -0.022 0.000 0.211 107 L C 1.155 177.806 176.870 -0.365 0.000 1.089 107 L CA 1.271 55.821 54.840 -0.483 0.000 0.757 107 L CB -0.447 41.238 42.059 -0.623 0.000 0.899 107 L HN 0.262 nan 8.230 nan 0.000 0.434 108 W N -0.527 120.567 121.300 -0.343 0.000 3.388 108 W HA 0.217 4.863 4.660 -0.022 0.000 0.324 108 W C 0.585 176.983 176.519 -0.200 0.000 1.250 108 W CA 0.022 57.145 57.345 -0.369 0.000 1.809 108 W CB -1.436 27.846 29.460 -0.296 0.000 1.083 108 W HN 0.455 nan 8.180 nan 0.000 0.685 109 H N -1.555 117.557 119.070 0.071 0.000 2.839 109 H HA -0.094 4.449 4.556 -0.022 0.000 0.298 109 H C 0.901 176.288 175.328 0.098 0.000 1.224 109 H CA 0.261 56.325 56.048 0.026 0.000 1.144 109 H CB -1.413 28.309 29.762 -0.067 0.000 1.372 109 H HN 0.070 nan 8.280 nan 0.000 0.408 110 A N 0.716 123.648 122.820 0.187 0.000 2.407 110 A HA 0.427 4.734 4.320 -0.022 0.000 0.248 110 A C -1.666 175.861 177.584 -0.095 0.000 1.082 110 A CA -1.063 50.905 52.037 -0.116 0.000 0.785 110 A CB 0.266 19.068 19.000 -0.330 0.000 1.020 110 A HN 0.133 nan 8.150 nan 0.000 0.489 111 P HA 0.207 nan 4.420 nan 0.000 0.262 111 P C -0.090 177.171 177.300 -0.065 0.000 1.182 111 P CA 0.568 63.622 63.100 -0.076 0.000 0.761 111 P CB 0.449 32.098 31.700 -0.084 0.000 0.795 112 A N 5.859 128.657 122.820 -0.036 0.000 2.566 112 A HA 0.186 4.492 4.320 -0.022 0.000 0.245 112 A C -1.781 175.787 177.584 -0.028 0.000 1.056 112 A CA -0.607 51.413 52.037 -0.028 0.000 0.757 112 A CB -1.233 17.758 19.000 -0.016 0.000 0.979 112 A HN 0.407 nan 8.150 nan 0.000 0.508 113 P HA 0.192 nan 4.420 nan 0.000 0.276 113 P C 0.440 177.735 177.300 -0.008 0.000 1.243 113 P CA -0.258 62.833 63.100 -0.015 0.000 0.768 113 P CB 0.798 32.494 31.700 -0.006 0.000 0.856 114 K N 2.372 122.767 120.400 -0.008 0.000 2.097 114 K HA -0.118 4.188 4.320 -0.022 0.000 0.206 114 K C 1.262 177.863 176.600 0.001 0.000 1.049 114 K CA 1.355 57.639 56.287 -0.004 0.000 0.933 114 K CB -0.154 32.342 32.500 -0.005 0.000 0.717 114 K HN 0.539 nan 8.250 nan 0.000 0.442 115 N N -0.081 118.621 118.700 0.003 0.000 2.314 115 N HA -0.006 4.720 4.740 -0.022 0.000 0.200 115 N C 0.821 176.339 175.510 0.014 0.000 1.135 115 N CA 0.898 53.953 53.050 0.009 0.000 0.835 115 N CB 0.576 39.069 38.487 0.010 0.000 0.989 115 N HN 0.252 nan 8.380 nan 0.000 0.478 116 G N -0.237 108.570 108.800 0.012 0.000 2.155 116 G HA2 -0.310 3.637 3.960 -0.022 0.000 0.257 116 G HA3 -0.310 3.637 3.960 -0.022 0.000 0.257 116 G C -0.241 174.673 174.900 0.022 0.000 0.983 116 G CA 0.581 45.690 45.100 0.016 0.000 0.676 116 G HN 0.691 nan 8.290 nan 0.000 0.528 117 Q N -0.084 119.730 119.800 0.023 0.000 2.269 117 Q HA 0.741 5.068 4.340 -0.022 0.000 0.263 117 Q C 0.081 176.103 176.000 0.036 0.000 0.983 117 Q CA 0.387 56.211 55.803 0.035 0.000 0.777 117 Q CB 1.280 30.044 28.738 0.043 0.000 1.273 117 Q HN 1.204 nan 8.270 nan 0.000 0.440 118 A N 2.634 125.478 122.820 0.039 0.000 2.406 118 A HA 0.522 4.828 4.320 -0.022 0.000 0.243 118 A C -0.495 177.151 177.584 0.102 0.000 1.082 118 A CA -0.362 51.702 52.037 0.046 0.000 0.786 118 A CB 0.562 19.579 19.000 0.028 0.000 1.029 118 A HN 0.587 nan 8.150 nan 0.000 0.495 119 V N 1.665 121.659 119.914 0.133 0.000 2.368 119 V HA 0.646 4.753 4.120 -0.022 0.000 0.266 119 V C 0.802 177.150 176.094 0.424 0.000 1.045 119 V CA 0.862 63.299 62.300 0.229 0.000 0.899 119 V CB -0.047 31.893 31.823 0.195 0.000 1.006 119 V HN 1.482 nan 8.190 nan 0.000 0.470 120 G N 3.015 112.104 108.800 0.481 0.000 2.322 120 G HA2 0.575 4.522 3.960 -0.022 0.000 0.295 120 G HA3 0.575 4.522 3.960 -0.022 0.000 0.295 120 G C -1.050 174.181 174.900 0.551 0.000 1.369 120 G CA 0.100 45.565 45.100 0.609 0.000 0.821 120 G HN 0.732 nan 8.290 nan 0.000 0.536 121 T N -0.674 114.218 114.554 0.563 0.000 2.840 121 T HA 0.500 4.836 4.350 -0.022 0.000 0.317 121 T C -1.127 173.813 174.700 0.400 0.000 1.401 121 T CA -0.626 61.777 62.100 0.506 0.000 1.028 121 T CB 1.698 70.857 68.868 0.485 0.000 1.317 121 T HN 0.819 nan 8.240 nan 0.000 0.495 122 N N 1.206 120.051 118.700 0.242 0.000 2.483 122 N HA 0.558 5.284 4.740 -0.022 0.000 0.269 122 N C -0.392 174.831 175.510 -0.477 0.000 1.209 122 N CA 0.076 52.861 53.050 -0.441 0.000 0.969 122 N CB 1.443 39.600 38.487 -0.550 0.000 1.173 122 N HN 0.897 nan 8.380 nan 0.000 0.475 123 T N -0.742 113.423 114.554 -0.649 0.000 2.812 123 T HA 0.353 4.689 4.350 -0.022 0.000 0.294 123 T C 1.366 175.745 174.700 -0.534 0.000 1.159 123 T CA -0.784 60.996 62.100 -0.533 0.000 1.008 123 T CB 0.696 69.380 68.868 -0.305 0.000 1.289 123 T HN 0.239 nan 8.240 nan 0.000 0.514 124 I N 0.865 121.200 120.570 -0.393 0.000 2.394 124 I HA 0.238 4.395 4.170 -0.022 0.000 0.251 124 I C 1.455 177.470 176.117 -0.171 0.000 1.136 124 I CA 1.723 62.859 61.300 -0.274 0.000 1.425 124 I CB -1.206 36.683 38.000 -0.184 0.000 1.079 124 I HN 1.030 nan 8.210 nan 0.000 0.425 125 G N -1.690 107.002 108.800 -0.180 0.000 2.488 125 G HA2 0.207 4.153 3.960 -0.022 0.000 0.301 125 G HA3 0.207 4.153 3.960 -0.022 0.000 0.301 125 G C 0.187 175.016 174.900 -0.117 0.000 1.339 125 G CA 0.077 45.089 45.100 -0.147 0.000 0.803 125 G HN -0.152 nan 8.290 nan 0.000 0.482 126 S N -0.521 115.146 115.700 -0.055 0.000 2.423 126 S HA -0.088 4.369 4.470 -0.022 0.000 0.231 126 S C 2.566 177.109 174.600 -0.095 0.000 1.014 126 S CA 1.806 59.993 58.200 -0.023 0.000 0.965 126 S CB -0.199 63.029 63.200 0.045 0.000 0.785 126 S HN 0.712 nan 8.310 nan 0.000 0.495 127 S N 1.463 117.107 115.700 -0.093 0.000 2.351 127 S HA -0.217 4.240 4.470 -0.022 0.000 0.220 127 S C 1.949 176.451 174.600 -0.164 0.000 1.035 127 S CA 1.847 59.961 58.200 -0.144 0.000 1.031 127 S CB -0.429 62.731 63.200 -0.067 0.000 0.928 127 S HN 0.682 nan 8.310 nan 0.000 0.433 128 E N 0.295 120.426 120.200 -0.115 0.000 2.077 128 E HA -0.103 4.233 4.350 -0.022 0.000 0.193 128 E C 2.126 178.623 176.600 -0.171 0.000 0.989 128 E CA 1.033 57.361 56.400 -0.121 0.000 0.800 128 E CB -0.480 29.145 29.700 -0.125 0.000 0.746 128 E HN 0.588 nan 8.360 nan 0.000 0.452 129 A N 0.613 123.344 122.820 -0.149 0.000 1.908 129 A HA -0.223 4.083 4.320 -0.022 0.000 0.218 129 A C 2.483 179.961 177.584 -0.178 0.000 1.181 129 A CA 1.575 53.546 52.037 -0.110 0.000 0.627 129 A CB -1.009 17.981 19.000 -0.016 0.000 0.818 129 A HN 0.557 nan 8.150 nan 0.000 0.445 130 C N -0.721 118.403 119.300 -0.294 0.000 2.440 130 C HA -0.087 4.359 4.460 -0.022 0.000 0.278 130 C C 2.878 177.364 174.990 -0.841 0.000 1.295 130 C CA 1.240 59.883 59.018 -0.625 0.000 1.738 130 C CB -1.025 26.080 27.740 -1.057 0.000 1.987 130 C HN 0.581 nan 8.230 nan 0.000 0.492 131 M N 0.378 119.630 119.600 -0.581 0.000 2.200 131 M HA -0.023 4.443 4.480 -0.022 0.000 0.265 131 M C 2.075 178.113 176.300 -0.438 0.000 1.066 131 M CA 1.484 56.484 55.300 -0.500 0.000 1.127 131 M CB -1.376 31.136 32.600 -0.147 0.000 1.379 131 M HN 0.368 nan 8.290 nan 0.000 0.420 132 L N -0.429 120.613 121.223 -0.301 0.000 2.056 132 L HA -0.104 4.222 4.340 -0.022 0.000 0.207 132 L C 2.656 179.639 176.870 0.188 0.000 1.078 132 L CA 1.373 56.103 54.840 -0.183 0.000 0.749 132 L CB -1.312 40.594 42.059 -0.255 0.000 0.901 132 L HN 0.375 nan 8.230 nan 0.000 0.433 133 G N -0.490 108.295 108.800 -0.025 0.000 2.408 133 G HA2 -0.155 3.792 3.960 -0.022 0.000 0.217 133 G HA3 -0.155 3.792 3.960 -0.022 0.000 0.217 133 G C 1.563 176.400 174.900 -0.105 0.000 1.150 133 G CA 0.690 45.782 45.100 -0.013 0.000 0.776 133 G HN 0.484 nan 8.290 nan 0.000 0.542 134 G N 0.540 109.077 108.800 -0.437 0.000 2.402 134 G HA2 -0.140 3.807 3.960 -0.022 0.000 0.216 134 G HA3 -0.140 3.807 3.960 -0.022 0.000 0.216 134 G C 1.849 176.683 174.900 -0.110 0.000 1.162 134 G CA 0.771 45.483 45.100 -0.646 0.000 0.777 134 G HN 0.380 nan 8.290 nan 0.000 0.539 135 M N 0.711 120.276 119.600 -0.057 0.000 2.117 135 M HA -0.026 4.441 4.480 -0.022 0.000 0.262 135 M C 3.033 179.526 176.300 0.321 0.000 1.065 135 M CA 1.388 56.764 55.300 0.126 0.000 1.114 135 M CB -0.178 32.493 32.600 0.119 0.000 1.361 135 M HN 0.340 nan 8.290 nan 0.000 0.408 136 A N -0.003 123.032 122.820 0.360 0.000 1.933 136 A HA -0.183 4.123 4.320 -0.022 0.000 0.218 136 A C 2.095 179.900 177.584 0.368 0.000 1.175 136 A CA 1.509 53.756 52.037 0.350 0.000 0.628 136 A CB -0.566 18.731 19.000 0.495 0.000 0.814 136 A HN 0.456 nan 8.150 nan 0.000 0.444 137 M N -1.022 118.773 119.600 0.326 0.000 2.086 137 M HA -0.163 4.304 4.480 -0.022 0.000 0.261 137 M C 2.349 178.861 176.300 0.355 0.000 1.067 137 M CA 2.059 57.540 55.300 0.301 0.000 1.116 137 M CB -0.331 32.390 32.600 0.201 0.000 1.348 137 M HN 0.478 nan 8.290 nan 0.000 0.407 138 K N -0.211 120.407 120.400 0.363 0.000 2.063 138 K HA -0.250 4.057 4.320 -0.022 0.000 0.208 138 K C 2.072 178.952 176.600 0.467 0.000 1.048 138 K CA 1.566 58.092 56.287 0.398 0.000 0.928 138 K CB -0.269 32.450 32.500 0.366 0.000 0.713 138 K HN 0.465 nan 8.250 nan 0.000 0.442 139 W N 2.028 123.483 121.300 0.258 0.000 2.355 139 W HA -0.157 4.490 4.660 -0.022 0.000 0.309 139 W C 1.780 178.403 176.519 0.173 0.000 1.206 139 W CA 1.423 58.883 57.345 0.192 0.000 1.284 139 W CB -0.238 29.291 29.460 0.115 0.000 1.145 139 W HN 0.109 nan 8.180 nan 0.000 0.502 140 R N -1.036 119.757 120.500 0.488 0.000 2.081 140 R HA -0.227 4.099 4.340 -0.022 0.000 0.235 140 R C 2.098 178.568 176.300 0.284 0.000 1.131 140 R CA 2.059 58.370 56.100 0.352 0.000 0.960 140 R CB -1.356 29.124 30.300 0.300 0.000 0.856 140 R HN 0.238 nan 8.270 nan 0.000 0.436 141 W N 2.127 123.509 121.300 0.137 0.000 2.355 141 W HA -0.162 4.485 4.660 -0.022 0.000 0.309 141 W C 1.943 178.487 176.519 0.041 0.000 1.206 141 W CA 1.272 58.672 57.345 0.091 0.000 1.284 141 W CB -0.096 29.424 29.460 0.100 0.000 1.145 141 W HN -0.128 nan 8.180 nan 0.000 0.502 142 R N 0.184 120.666 120.500 -0.029 0.000 2.091 142 R HA -0.156 4.171 4.340 -0.022 0.000 0.238 142 R C 2.176 178.272 176.300 -0.340 0.000 1.136 142 R CA 1.487 57.357 56.100 -0.384 0.000 0.959 142 R CB -0.557 29.601 30.300 -0.236 0.000 0.856 142 R HN 0.096 nan 8.270 nan 0.000 0.437 143 K N 0.632 120.927 120.400 -0.175 0.000 2.097 143 K HA -0.132 4.175 4.320 -0.022 0.000 0.206 143 K C 2.005 178.538 176.600 -0.112 0.000 1.049 143 K CA 0.940 57.166 56.287 -0.101 0.000 0.933 143 K CB -0.264 32.263 32.500 0.044 0.000 0.717 143 K HN 0.190 nan 8.250 nan 0.000 0.442 144 R N 0.298 120.726 120.500 -0.119 0.000 2.075 144 R HA -0.037 4.290 4.340 -0.022 0.000 0.232 144 R C 2.175 178.354 176.300 -0.202 0.000 1.126 144 R CA 1.109 57.142 56.100 -0.111 0.000 0.963 144 R CB 0.026 30.294 30.300 -0.053 0.000 0.858 144 R HN 0.045 nan 8.270 nan 0.000 0.435 145 M N 0.674 120.038 119.600 -0.394 0.000 2.132 145 M HA -0.113 4.354 4.480 -0.022 0.000 0.263 145 M C 1.802 177.942 176.300 -0.268 0.000 1.065 145 M CA 1.614 56.667 55.300 -0.412 0.000 1.122 145 M CB -0.788 31.359 32.600 -0.754 0.000 1.365 145 M HN 0.189 nan 8.290 nan 0.000 0.411 146 E N 0.378 120.424 120.200 -0.258 0.000 2.153 146 E HA -0.094 4.242 4.350 -0.022 0.000 0.194 146 E C 1.937 178.468 176.600 -0.116 0.000 0.988 146 E CA 1.072 57.368 56.400 -0.172 0.000 0.811 146 E CB -0.168 29.433 29.700 -0.165 0.000 0.746 146 E HN 0.489 nan 8.360 nan 0.000 0.466 147 A N 1.015 123.772 122.820 -0.105 0.000 2.125 147 A HA 0.014 4.320 4.320 -0.022 0.000 0.219 147 A C 2.046 179.593 177.584 -0.062 0.000 1.156 147 A CA 1.399 53.396 52.037 -0.067 0.000 0.671 147 A CB -0.128 18.842 19.000 -0.051 0.000 0.794 147 A HN 0.242 nan 8.150 nan 0.000 0.459 148 A N -2.240 120.533 122.820 -0.079 0.000 2.508 148 A HA 0.478 4.785 4.320 -0.022 0.000 0.257 148 A C 1.517 179.063 177.584 -0.063 0.000 1.226 148 A CA 0.895 52.894 52.037 -0.063 0.000 0.947 148 A CB -0.597 18.366 19.000 -0.062 0.000 1.079 148 A HN 1.749 nan 8.150 nan 0.000 0.531 149 G N 0.311 109.067 108.800 -0.074 0.000 2.168 149 G HA2 -0.288 3.658 3.960 -0.022 0.000 0.257 149 G HA3 -0.288 3.658 3.960 -0.022 0.000 0.257 149 G C 0.121 174.979 174.900 -0.070 0.000 0.997 149 G CA 0.849 45.910 45.100 -0.066 0.000 0.708 149 G HN 0.613 nan 8.290 nan 0.000 0.520 150 K N 1.108 121.451 120.400 -0.095 0.000 2.098 150 K HA 0.501 4.807 4.320 -0.022 0.000 0.261 150 K C -1.876 174.657 176.600 -0.112 0.000 0.987 150 K CA -1.706 54.528 56.287 -0.088 0.000 0.916 150 K CB 1.348 33.794 32.500 -0.090 0.000 1.039 150 K HN 0.105 nan 8.250 nan 0.000 0.455 151 P HA -0.029 nan 4.420 nan 0.000 0.269 151 P C -0.180 177.082 177.300 -0.063 0.000 1.215 151 P CA 0.002 63.076 63.100 -0.043 0.000 0.780 151 P CB 0.637 32.342 31.700 0.008 0.000 0.898 152 T N -3.249 111.282 114.554 -0.038 0.000 3.339 152 T HA 0.132 4.469 4.350 -0.022 0.000 0.292 152 T C 0.353 175.216 174.700 0.272 0.000 1.012 152 T CA -0.374 61.733 62.100 0.012 0.000 0.937 152 T CB -0.657 68.099 68.868 -0.187 0.000 1.164 152 T HN 0.321 nan 8.240 nan 0.000 0.509 153 D N 1.114 121.634 120.400 0.200 0.000 2.339 153 D HA 0.057 4.683 4.640 -0.022 0.000 0.217 153 D C 0.651 177.050 176.300 0.165 0.000 1.050 153 D CA -0.111 53.987 54.000 0.164 0.000 0.856 153 D CB 0.088 40.944 40.800 0.092 0.000 0.922 153 D HN 0.410 nan 8.370 nan 0.000 0.518 154 K N 1.521 122.056 120.400 0.226 0.000 3.237 154 K HA 0.247 4.553 4.320 -0.022 0.000 0.197 154 K C -2.625 173.998 176.600 0.038 0.000 1.133 154 K CA -1.370 54.993 56.287 0.127 0.000 0.944 154 K CB 1.624 34.192 32.500 0.113 0.000 0.952 154 K HN 0.158 nan 8.250 nan 0.000 0.515 155 P HA 0.028 nan 4.420 nan 0.000 0.275 155 P C -1.087 176.022 177.300 -0.319 0.000 1.228 155 P CA -0.219 62.542 63.100 -0.564 0.000 0.786 155 P CB 0.790 32.058 31.700 -0.721 0.000 0.927 156 N N 1.663 120.150 118.700 -0.355 0.000 2.405 156 N HA 0.604 5.330 4.740 -0.022 0.000 0.285 156 N C -1.781 173.619 175.510 -0.183 0.000 1.262 156 N CA -1.001 51.936 53.050 -0.188 0.000 0.773 156 N CB 1.124 39.540 38.487 -0.119 0.000 1.490 156 N HN 0.231 nan 8.380 nan 0.000 0.486 157 L N 0.873 122.037 121.223 -0.097 0.000 2.376 157 L HA 0.622 4.949 4.340 -0.022 0.000 0.275 157 L C -1.545 175.263 176.870 -0.104 0.000 0.987 157 L CA -0.833 53.960 54.840 -0.078 0.000 0.828 157 L CB 1.816 43.895 42.059 0.032 0.000 1.249 157 L HN 0.535 nan 8.230 nan 0.000 0.409 158 V N 4.726 124.564 119.914 -0.125 0.000 2.465 158 V HA 0.645 4.752 4.120 -0.022 0.000 0.279 158 V C 0.249 176.249 176.094 -0.157 0.000 1.045 158 V CA -0.060 62.164 62.300 -0.126 0.000 0.938 158 V CB 0.871 32.620 31.823 -0.123 0.000 0.986 158 V HN 1.066 nan 8.190 nan 0.000 0.467 159 C N 2.619 121.835 119.300 -0.139 0.000 3.320 159 C HA 0.961 5.407 4.460 -0.022 0.000 0.335 159 C C 0.494 175.436 174.990 -0.079 0.000 1.430 159 C CA -0.063 58.863 59.018 -0.153 0.000 1.271 159 C CB 1.167 28.756 27.740 -0.253 0.000 1.609 159 C HN 0.972 nan 8.230 nan 0.000 0.457 160 G N -0.372 108.401 108.800 -0.045 0.000 2.849 160 G HA2 0.749 4.695 3.960 -0.022 0.000 0.174 160 G HA3 0.749 4.695 3.960 -0.022 0.000 0.174 160 G C -2.491 172.448 174.900 0.064 0.000 1.370 160 G CA -0.761 44.354 45.100 0.024 0.000 1.040 160 G HN 0.814 nan 8.290 nan 0.000 0.582 161 P HA 0.147 nan 4.420 nan 0.000 0.241 161 P C 0.460 177.964 177.300 0.341 0.000 1.760 161 P CA -0.086 63.144 63.100 0.216 0.000 1.081 161 P CB -0.224 31.622 31.700 0.242 0.000 1.975 162 V N -0.257 119.818 119.914 0.268 0.000 3.133 162 V HA 0.244 4.351 4.120 -0.022 0.000 0.305 162 V C 0.632 176.968 176.094 0.403 0.000 1.084 162 V CA -0.701 61.772 62.300 0.288 0.000 1.089 162 V CB 0.531 32.477 31.823 0.206 0.000 1.073 162 V HN 0.247 nan 8.190 nan 0.000 0.477 163 Q N 0.627 120.621 119.800 0.323 0.000 2.368 163 Q HA 0.174 4.501 4.340 -0.022 0.000 0.237 163 Q C 0.791 176.967 176.000 0.293 0.000 0.987 163 Q CA -0.272 55.643 55.803 0.187 0.000 0.896 163 Q CB 1.231 29.995 28.738 0.043 0.000 1.241 163 Q HN 0.875 nan 8.270 nan 0.000 0.485 164 I N 3.010 123.683 120.570 0.173 0.000 2.399 164 I HA -0.324 3.833 4.170 -0.022 0.000 0.254 164 I C 2.297 178.507 176.117 0.156 0.000 1.146 164 I CA 1.502 62.897 61.300 0.157 0.000 1.412 164 I CB -0.472 37.533 38.000 0.009 0.000 1.076 164 I HN 0.853 nan 8.210 nan 0.000 0.432 165 C N -1.232 118.094 119.300 0.044 0.000 2.403 165 C HA -0.189 4.257 4.460 -0.022 0.000 0.279 165 C C 2.449 177.367 174.990 -0.120 0.000 1.269 165 C CA 0.276 59.239 59.018 -0.091 0.000 1.774 165 C CB -2.252 25.346 27.740 -0.236 0.000 1.993 165 C HN 0.674 nan 8.230 nan 0.000 0.496 166 W N 0.033 121.410 121.300 0.128 0.000 2.467 166 W HA 0.065 4.712 4.660 -0.022 0.000 0.275 166 W C 2.922 179.502 176.519 0.102 0.000 1.239 166 W CA 1.115 58.531 57.345 0.118 0.000 1.266 166 W CB -0.527 28.957 29.460 0.041 0.000 1.112 166 W HN 0.499 nan 8.180 nan 0.000 0.576 167 H N 0.169 119.366 119.070 0.211 0.000 2.395 167 H HA -0.037 4.506 4.556 -0.023 0.000 0.299 167 H C 1.814 177.117 175.328 -0.040 0.000 1.070 167 H CA 1.274 57.380 56.048 0.096 0.000 1.356 167 H CB 0.063 29.857 29.762 0.053 0.000 1.401 167 H HN 0.225 nan 8.280 nan 0.000 0.524 168 K N 0.366 120.762 120.400 -0.008 0.000 2.057 168 K HA -0.126 4.180 4.320 -0.022 0.000 0.206 168 K C 2.048 178.392 176.600 -0.427 0.000 1.050 168 K CA 1.042 57.060 56.287 -0.448 0.000 0.935 168 K CB -0.210 32.053 32.500 -0.396 0.000 0.715 168 K HN 0.082 nan 8.250 nan 0.000 0.439 169 F N 2.122 122.003 119.950 -0.115 0.000 2.095 169 F HA -0.221 4.292 4.527 -0.023 0.000 0.298 169 F C 2.202 178.144 175.800 0.237 0.000 1.104 169 F CA 1.488 59.587 58.000 0.165 0.000 1.232 169 F CB -0.570 38.455 39.000 0.042 0.000 0.987 169 F HN -0.025 nan 8.300 nan 0.000 0.475 170 A N 0.327 123.127 122.820 -0.032 0.000 1.908 170 A HA -0.222 4.085 4.320 -0.022 0.000 0.218 170 A C 2.230 179.738 177.584 -0.127 0.000 1.181 170 A CA 1.960 53.917 52.037 -0.133 0.000 0.627 170 A CB -0.788 18.213 19.000 0.001 0.000 0.818 170 A HN 0.432 nan 8.150 nan 0.000 0.445 171 R N -1.134 119.287 120.500 -0.131 0.000 2.062 171 R HA -0.088 4.239 4.340 -0.022 0.000 0.229 171 R C 1.785 178.081 176.300 -0.006 0.000 1.128 171 R CA 1.770 57.813 56.100 -0.094 0.000 0.960 171 R CB -0.863 29.352 30.300 -0.141 0.000 0.855 171 R HN 0.546 nan 8.270 nan 0.000 0.432 172 Y N -1.605 118.638 120.300 -0.096 0.000 2.314 172 Y HA -0.074 4.463 4.550 -0.023 0.000 0.293 172 Y C 1.361 176.982 175.900 -0.465 0.000 1.129 172 Y CA 0.089 58.003 58.100 -0.311 0.000 1.201 172 Y CB -0.393 37.788 38.460 -0.464 0.000 0.999 172 Y HN 0.171 nan 8.280 nan 0.000 0.541 173 W N 0.869 122.102 121.300 -0.112 0.000 3.102 173 W HA 0.172 4.818 4.660 -0.023 0.000 0.401 173 W C -0.405 176.015 176.519 -0.165 0.000 1.070 173 W CA -0.122 57.123 57.345 -0.168 0.000 1.921 173 W CB 0.009 29.261 29.460 -0.348 0.000 1.118 173 W HN 0.102 nan 8.180 nan 0.000 0.647 174 D N 1.043 121.444 120.400 0.001 0.000 2.737 174 D HA -0.152 4.475 4.640 -0.022 0.000 0.238 174 D C -0.451 175.836 176.300 -0.022 0.000 1.157 174 D CA 0.768 54.766 54.000 -0.004 0.000 0.694 174 D CB -1.489 39.325 40.800 0.024 0.000 1.021 174 D HN -0.121 nan 8.370 nan 0.000 0.420 175 V N 0.659 120.525 119.914 -0.079 0.000 2.540 175 V HA 0.189 4.296 4.120 -0.022 0.000 0.302 175 V C 0.583 176.639 176.094 -0.063 0.000 1.035 175 V CA -0.855 61.392 62.300 -0.088 0.000 0.873 175 V CB 2.226 33.974 31.823 -0.125 0.000 0.992 175 V HN 0.145 nan 8.190 nan 0.000 0.428 176 E N 3.433 123.598 120.200 -0.059 0.000 2.265 176 E HA 0.180 4.517 4.350 -0.022 0.000 0.272 176 E C -0.854 175.719 176.600 -0.044 0.000 1.067 176 E CA -0.568 55.805 56.400 -0.044 0.000 0.900 176 E CB 0.908 30.583 29.700 -0.041 0.000 1.017 176 E HN 0.526 nan 8.360 nan 0.000 0.431 177 L N 5.987 127.186 121.223 -0.039 0.000 2.278 177 L HA 0.209 4.536 4.340 -0.022 0.000 0.287 177 L C -0.285 176.548 176.870 -0.063 0.000 1.072 177 L CA 0.181 54.988 54.840 -0.055 0.000 0.819 177 L CB 0.508 42.507 42.059 -0.100 0.000 1.176 177 L HN 0.488 nan 8.230 nan 0.000 0.435 178 R N 4.666 125.125 120.500 -0.068 0.000 2.755 178 R HA 0.189 4.516 4.340 -0.022 0.000 0.268 178 R C -0.527 175.731 176.300 -0.070 0.000 1.295 178 R CA -0.227 55.836 56.100 -0.062 0.000 1.379 178 R CB 0.388 30.650 30.300 -0.063 0.000 1.170 178 R HN 0.606 nan 8.270 nan 0.000 0.584 179 E N 3.334 123.497 120.200 -0.061 0.000 2.105 179 E HA 0.084 4.421 4.350 -0.022 0.000 0.285 179 E C -0.498 176.083 176.600 -0.032 0.000 1.055 179 E CA -0.808 55.562 56.400 -0.050 0.000 0.843 179 E CB 0.603 30.283 29.700 -0.033 0.000 1.067 179 E HN 0.247 nan 8.360 nan 0.000 0.398 180 I N 8.512 129.059 120.570 -0.037 0.000 2.505 180 I HA 0.072 4.228 4.170 -0.022 0.000 0.287 180 I C -1.804 174.296 176.117 -0.029 0.000 1.104 180 I CA -2.009 59.269 61.300 -0.038 0.000 1.387 180 I CB 0.361 38.334 38.000 -0.045 0.000 1.404 180 I HN 0.474 nan 8.210 nan 0.000 0.528 181 P HA 0.149 nan 4.420 nan 0.000 0.274 181 P C -0.508 176.762 177.300 -0.050 0.000 1.231 181 P CA -0.535 62.545 63.100 -0.032 0.000 0.790 181 P CB 0.735 32.418 31.700 -0.029 0.000 0.951 182 M N 2.319 121.893 119.600 -0.044 0.000 2.243 182 M HA 0.241 4.707 4.480 -0.022 0.000 0.341 182 M C 0.986 177.253 176.300 -0.055 0.000 1.130 182 M CA 0.518 55.789 55.300 -0.048 0.000 1.162 182 M CB 0.390 32.977 32.600 -0.022 0.000 1.497 182 M HN 0.387 nan 8.290 nan 0.000 0.456 183 R N 1.511 121.970 120.500 -0.069 0.000 2.643 183 R HA 0.588 4.915 4.340 -0.022 0.000 0.269 183 R C -3.206 173.067 176.300 -0.045 0.000 1.037 183 R CA -2.097 53.969 56.100 -0.055 0.000 0.894 183 R CB 0.399 30.660 30.300 -0.065 0.000 1.238 183 R HN 0.240 nan 8.270 nan 0.000 0.459 184 P HA -0.075 nan 4.420 nan 0.000 0.255 184 P C 0.660 177.959 177.300 -0.002 0.000 1.151 184 P CA 2.347 65.444 63.100 -0.006 0.000 0.767 184 P CB 0.285 31.982 31.700 -0.004 0.000 0.736 185 G N 2.607 111.423 108.800 0.027 0.000 2.184 185 G HA2 -0.301 3.645 3.960 -0.022 0.000 0.264 185 G HA3 -0.301 3.645 3.960 -0.022 0.000 0.264 185 G C 0.254 175.179 174.900 0.041 0.000 0.975 185 G CA 0.235 45.367 45.100 0.053 0.000 0.642 185 G HN 0.632 nan 8.290 nan 0.000 0.536 186 Q N -0.336 119.428 119.800 -0.059 0.000 3.712 186 Q HA 0.425 4.752 4.340 -0.022 0.000 0.242 186 Q C 0.544 176.328 176.000 -0.359 0.000 0.837 186 Q CA -0.472 55.113 55.803 -0.363 0.000 0.826 186 Q CB -0.030 28.463 28.738 -0.407 0.000 1.529 186 Q HN 0.356 nan 8.270 nan 0.000 0.405 187 L N 3.112 124.323 121.223 -0.019 0.000 2.855 187 L HA 0.296 4.623 4.340 -0.022 0.000 0.245 187 L C -0.450 176.567 176.870 0.246 0.000 1.276 187 L CA 0.128 55.034 54.840 0.111 0.000 1.118 187 L CB -0.993 41.186 42.059 0.200 0.000 1.444 187 L HN 0.324 nan 8.230 nan 0.000 0.440 188 F N -3.050 116.933 119.950 0.056 0.000 2.831 188 F HA 0.467 4.980 4.527 -0.022 0.000 0.318 188 F C -0.541 175.282 175.800 0.040 0.000 1.174 188 F CA -1.694 56.339 58.000 0.056 0.000 0.918 188 F CB 1.348 40.388 39.000 0.067 0.000 1.364 188 F HN -0.214 nan 8.300 nan 0.000 0.475 189 M N 3.797 123.527 119.600 0.217 0.000 2.108 189 M HA 0.253 4.719 4.480 -0.022 0.000 0.347 189 M C -1.020 175.400 176.300 0.200 0.000 1.326 189 M CA -0.359 54.998 55.300 0.095 0.000 1.126 189 M CB 0.124 32.766 32.600 0.070 0.000 1.606 189 M HN 0.723 nan 8.290 nan 0.000 0.462 190 D N 5.559 125.995 120.400 0.061 0.000 2.348 190 D HA 0.306 4.933 4.640 -0.022 0.000 0.249 190 D C -2.486 173.863 176.300 0.082 0.000 1.110 190 D CA -1.607 52.479 54.000 0.144 0.000 0.967 190 D CB 0.481 41.297 40.800 0.027 0.000 1.139 190 D HN 0.293 nan 8.370 nan 0.000 0.466 191 P HA -0.191 nan 4.420 nan 0.000 0.215 191 P C 1.530 178.833 177.300 0.004 0.000 1.157 191 P CA 1.716 64.843 63.100 0.045 0.000 0.874 191 P CB 0.139 31.877 31.700 0.062 0.000 0.790 192 K N -0.020 120.387 120.400 0.012 0.000 2.001 192 K HA -0.203 4.104 4.320 -0.022 0.000 0.214 192 K C 2.193 178.776 176.600 -0.029 0.000 1.050 192 K CA 1.689 57.973 56.287 -0.005 0.000 0.934 192 K CB -0.221 32.281 32.500 0.002 0.000 0.718 192 K HN -0.059 nan 8.250 nan 0.000 0.443 193 R N 0.164 120.643 120.500 -0.035 0.000 2.092 193 R HA -0.101 4.226 4.340 -0.022 0.000 0.231 193 R C 2.473 178.733 176.300 -0.067 0.000 1.119 193 R CA 1.549 57.619 56.100 -0.050 0.000 0.970 193 R CB -0.320 29.946 30.300 -0.057 0.000 0.864 193 R HN 0.424 nan 8.270 nan 0.000 0.440 194 M N 0.788 120.348 119.600 -0.066 0.000 2.065 194 M HA -0.199 4.267 4.480 -0.022 0.000 0.259 194 M C 1.770 177.967 176.300 -0.171 0.000 1.069 194 M CA 1.781 57.021 55.300 -0.099 0.000 1.110 194 M CB 0.001 32.555 32.600 -0.078 0.000 1.328 194 M HN 0.033 nan 8.290 nan 0.000 0.405 195 I N 0.938 121.397 120.570 -0.185 0.000 2.286 195 I HA -0.245 3.911 4.170 -0.022 0.000 0.248 195 I C 2.150 178.131 176.117 -0.228 0.000 1.115 195 I CA 1.587 62.700 61.300 -0.311 0.000 1.392 195 I CB -1.550 36.330 38.000 -0.200 0.000 1.065 195 I HN 0.455 nan 8.210 nan 0.000 0.418 196 E N 0.903 121.037 120.200 -0.111 0.000 2.118 196 E HA -0.182 4.154 4.350 -0.022 0.000 0.195 196 E C 2.229 178.789 176.600 -0.066 0.000 0.992 196 E CA 1.422 57.787 56.400 -0.058 0.000 0.804 196 E CB -0.096 29.583 29.700 -0.036 0.000 0.741 196 E HN 0.493 nan 8.360 nan 0.000 0.458 197 A N 0.625 123.388 122.820 -0.095 0.000 2.067 197 A HA -0.022 4.284 4.320 -0.022 0.000 0.217 197 A C 1.207 178.730 177.584 -0.101 0.000 1.156 197 A CA 0.096 52.084 52.037 -0.083 0.000 0.683 197 A CB -0.077 18.874 19.000 -0.083 0.000 0.808 197 A HN 0.230 nan 8.150 nan 0.000 0.455 198 C N 1.781 120.967 119.300 -0.190 0.000 2.637 198 C HA 0.525 4.971 4.460 -0.022 0.000 0.418 198 C C 0.218 175.186 174.990 -0.036 0.000 1.319 198 C CA -0.143 58.744 59.018 -0.219 0.000 1.949 198 C CB -0.354 27.052 27.740 -0.556 0.000 2.639 198 C HN 0.766 nan 8.230 nan 0.000 0.594 199 D N 0.328 120.791 120.400 0.105 0.000 2.825 199 D HA 0.156 4.782 4.640 -0.022 0.000 0.327 199 D C 0.580 177.035 176.300 0.260 0.000 1.277 199 D CA -0.657 53.487 54.000 0.240 0.000 0.950 199 D CB 0.070 40.962 40.800 0.153 0.000 1.438 199 D HN 0.581 nan 8.370 nan 0.000 0.526 200 E N -0.521 119.821 120.200 0.236 0.000 2.265 200 E HA -0.173 4.164 4.350 -0.022 0.000 0.196 200 E C 0.393 177.236 176.600 0.405 0.000 0.996 200 E CA 0.816 57.374 56.400 0.263 0.000 0.832 200 E CB -0.407 29.402 29.700 0.181 0.000 0.756 200 E HN 0.270 nan 8.360 nan 0.000 0.491 201 N N 0.814 119.698 118.700 0.306 0.000 2.336 201 N HA 0.010 4.737 4.740 -0.022 0.000 0.189 201 N C -0.361 175.071 175.510 -0.131 0.000 1.113 201 N CA 0.395 53.626 53.050 0.300 0.000 0.858 201 N CB 0.588 39.182 38.487 0.179 0.000 0.970 201 N HN 0.072 nan 8.380 nan 0.000 0.471 202 T N 2.040 116.572 114.554 -0.037 0.000 2.752 202 T HA 0.138 4.474 4.350 -0.022 0.000 0.295 202 T C 1.928 176.459 174.700 -0.281 0.000 0.923 202 T CA -0.300 61.701 62.100 -0.165 0.000 1.112 202 T CB 0.633 69.477 68.868 -0.040 0.000 0.884 202 T HN 0.224 nan 8.240 nan 0.000 0.525 203 I N 0.786 121.074 120.570 -0.470 0.000 2.761 203 I HA 0.409 4.565 4.170 -0.022 0.000 0.261 203 I C 0.934 177.045 176.117 -0.009 0.000 1.198 203 I CA 0.130 61.233 61.300 -0.328 0.000 1.482 203 I CB -0.048 37.783 38.000 -0.281 0.000 1.100 203 I HN 0.666 nan 8.210 nan 0.000 0.445 204 G N 0.125 108.901 108.800 -0.040 0.000 2.316 204 G HA2 0.428 4.375 3.960 -0.022 0.000 0.296 204 G HA3 0.428 4.375 3.960 -0.022 0.000 0.296 204 G C -1.783 173.077 174.900 -0.067 0.000 1.399 204 G CA -0.455 44.643 45.100 -0.003 0.000 0.833 204 G HN -0.077 nan 8.290 nan 0.000 0.565 205 V N -0.152 119.720 119.914 -0.069 0.000 2.555 205 V HA 0.645 4.751 4.120 -0.022 0.000 0.302 205 V C -0.229 175.776 176.094 -0.149 0.000 1.038 205 V CA -0.684 61.548 62.300 -0.114 0.000 0.887 205 V CB 1.781 33.550 31.823 -0.089 0.000 0.991 205 V HN 0.726 nan 8.190 nan 0.000 0.434 206 V N 6.962 126.729 119.914 -0.244 0.000 2.284 206 V HA 0.344 4.451 4.120 -0.022 0.000 0.274 206 V C -2.494 173.459 176.094 -0.235 0.000 1.023 206 V CA -1.700 60.405 62.300 -0.325 0.000 0.808 206 V CB 1.413 32.773 31.823 -0.772 0.000 1.035 206 V HN 0.738 nan 8.190 nan 0.000 0.445 207 P HA 0.279 nan 4.420 nan 0.000 0.280 207 P C -0.147 177.126 177.300 -0.046 0.000 1.244 207 P CA -0.028 63.034 63.100 -0.063 0.000 0.784 207 P CB 0.642 32.321 31.700 -0.037 0.000 0.913 208 T N 3.935 118.490 114.554 0.002 0.000 2.811 208 T HA 0.221 4.558 4.350 -0.022 0.000 0.309 208 T C -0.156 174.592 174.700 0.080 0.000 1.005 208 T CA -0.024 62.101 62.100 0.042 0.000 0.955 208 T CB -0.658 68.246 68.868 0.059 0.000 0.970 208 T HN 0.165 nan 8.240 nan 0.000 0.496 209 F N 3.736 123.596 119.950 -0.150 0.000 2.662 209 F HA 0.476 4.989 4.527 -0.023 0.000 0.365 209 F C 1.101 176.879 175.800 -0.036 0.000 1.222 209 F CA -0.786 57.057 58.000 -0.260 0.000 1.315 209 F CB -0.637 38.024 39.000 -0.566 0.000 1.711 209 F HN 0.761 nan 8.300 nan 0.000 0.651 210 G N 2.549 111.346 108.800 -0.005 0.000 2.327 210 G HA2 0.004 3.951 3.960 -0.022 0.000 0.234 210 G HA3 0.004 3.951 3.960 -0.022 0.000 0.234 210 G C -1.091 173.823 174.900 0.023 0.000 1.884 210 G CA -0.796 44.291 45.100 -0.022 0.000 1.132 210 G HN 0.277 nan 8.290 nan 0.000 0.633 211 V N 2.197 122.122 119.914 0.018 0.000 2.493 211 V HA 0.195 4.301 4.120 -0.022 0.000 0.292 211 V C 2.283 178.395 176.094 0.030 0.000 1.016 211 V CA 1.136 63.468 62.300 0.053 0.000 1.097 211 V CB 0.594 32.496 31.823 0.133 0.000 0.947 211 V HN 1.028 nan 8.190 nan 0.000 0.479 212 T N 2.524 116.972 114.554 -0.177 0.000 2.684 212 T HA -0.273 4.063 4.350 -0.022 0.000 0.267 212 T C 1.462 176.094 174.700 -0.113 0.000 1.036 212 T CA 1.989 63.906 62.100 -0.304 0.000 1.148 212 T CB -0.579 67.793 68.868 -0.826 0.000 0.863 212 T HN 0.584 nan 8.240 nan 0.000 0.436 213 Y N 2.781 123.175 120.300 0.157 0.000 2.207 213 Y HA -0.018 4.518 4.550 -0.022 0.000 0.287 213 Y C 3.125 179.220 175.900 0.325 0.000 1.156 213 Y CA 1.339 59.597 58.100 0.263 0.000 1.182 213 Y CB -1.035 37.559 38.460 0.224 0.000 0.979 213 Y HN 0.584 nan 8.280 nan 0.000 0.521 214 T N -6.026 108.724 114.554 0.326 0.000 2.955 214 T HA 0.467 4.804 4.350 -0.022 0.000 0.251 214 T C 1.806 176.583 174.700 0.128 0.000 1.002 214 T CA 0.447 62.675 62.100 0.214 0.000 0.970 214 T CB 0.294 69.273 68.868 0.185 0.000 1.091 214 T HN 0.426 nan 8.240 nan 0.000 0.495 215 G N 1.918 110.784 108.800 0.111 0.000 2.176 215 G HA2 -0.222 3.724 3.960 -0.022 0.000 0.253 215 G HA3 -0.222 3.724 3.960 -0.022 0.000 0.253 215 G C -0.105 174.704 174.900 -0.151 0.000 0.979 215 G CA -0.074 45.031 45.100 0.010 0.000 0.641 215 G HN 0.629 nan 8.290 nan 0.000 0.530 216 N N -0.044 118.588 118.700 -0.114 0.000 2.508 216 N HA 0.524 5.251 4.740 -0.022 0.000 0.285 216 N C -0.434 174.908 175.510 -0.280 0.000 1.144 216 N CA -0.311 52.597 53.050 -0.237 0.000 0.978 216 N CB 0.557 38.977 38.487 -0.112 0.000 1.180 216 N HN 0.077 nan 8.380 nan 0.000 0.484 217 Y N 0.555 120.574 120.300 -0.469 0.000 2.309 217 Y HA 0.115 4.651 4.550 -0.023 0.000 0.327 217 Y C 0.997 176.497 175.900 -0.666 0.000 1.172 217 Y CA -0.149 57.523 58.100 -0.712 0.000 1.280 217 Y CB 0.456 38.213 38.460 -1.172 0.000 1.234 217 Y HN 0.282 nan 8.280 nan 0.000 0.512 218 E N 3.422 123.505 120.200 -0.195 0.000 2.081 218 E HA 0.199 4.535 4.350 -0.022 0.000 0.281 218 E C -1.258 175.283 176.600 -0.099 0.000 0.986 218 E CA -0.518 55.813 56.400 -0.114 0.000 0.796 218 E CB 0.461 30.186 29.700 0.041 0.000 1.085 218 E HN 0.355 nan 8.360 nan 0.000 0.398 219 F N 4.462 124.460 119.950 0.079 0.000 2.502 219 F HA 0.131 4.644 4.527 -0.022 0.000 0.371 219 F C -1.362 174.465 175.800 0.045 0.000 1.083 219 F CA -1.920 56.133 58.000 0.088 0.000 1.174 219 F CB 0.537 39.567 39.000 0.050 0.000 1.096 219 F HN 0.436 nan 8.300 nan 0.000 0.545 220 P HA -0.205 nan 4.420 nan 0.000 0.217 220 P C 1.635 178.995 177.300 0.099 0.000 1.151 220 P CA 0.900 64.041 63.100 0.069 0.000 0.828 220 P CB 0.194 31.869 31.700 -0.041 0.000 0.788 221 Q N 0.390 120.244 119.800 0.090 0.000 2.062 221 Q HA -0.173 4.153 4.340 -0.022 0.000 0.209 221 Q C -0.700 175.359 176.000 0.099 0.000 0.996 221 Q CA 2.933 58.769 55.803 0.055 0.000 0.859 221 Q CB -2.011 26.735 28.738 0.013 0.000 0.920 221 Q HN 0.192 nan 8.270 nan 0.000 0.415 222 P HA -0.118 nan 4.420 nan 0.000 0.218 222 P C 0.888 178.250 177.300 0.103 0.000 1.149 222 P CA 1.164 64.321 63.100 0.095 0.000 0.817 222 P CB -0.063 31.698 31.700 0.101 0.000 0.785 223 L N -1.700 119.590 121.223 0.111 0.000 2.056 223 L HA -0.189 4.138 4.340 -0.022 0.000 0.207 223 L C 2.713 179.627 176.870 0.073 0.000 1.078 223 L CA 1.379 56.266 54.840 0.078 0.000 0.749 223 L CB -1.257 40.842 42.059 0.065 0.000 0.901 223 L HN 0.151 nan 8.230 nan 0.000 0.433 224 H N 0.725 119.803 119.070 0.013 0.000 2.352 224 H HA -0.191 4.352 4.556 -0.023 0.000 0.299 224 H C 1.622 176.963 175.328 0.022 0.000 1.097 224 H CA 1.938 57.991 56.048 0.009 0.000 1.311 224 H CB 0.143 29.899 29.762 -0.010 0.000 1.377 224 H HN 0.340 nan 8.280 nan 0.000 0.504 225 D N 0.352 120.861 120.400 0.181 0.000 2.144 225 D HA -0.088 4.539 4.640 -0.022 0.000 0.199 225 D C 2.231 178.571 176.300 0.066 0.000 0.984 225 D CA 1.185 55.260 54.000 0.125 0.000 0.834 225 D CB -0.414 40.444 40.800 0.096 0.000 0.955 225 D HN 0.468 nan 8.370 nan 0.000 0.465 226 A N 0.527 123.378 122.820 0.052 0.000 1.969 226 A HA -0.072 4.235 4.320 -0.022 0.000 0.218 226 A C 2.350 179.964 177.584 0.049 0.000 1.169 226 A CA 0.703 52.766 52.037 0.044 0.000 0.635 226 A CB -0.616 18.396 19.000 0.021 0.000 0.810 226 A HN 0.195 nan 8.150 nan 0.000 0.445 227 L N -0.685 120.534 121.223 -0.006 0.000 2.156 227 L HA -0.135 4.192 4.340 -0.022 0.000 0.208 227 L C 1.894 178.789 176.870 0.042 0.000 1.095 227 L CA 1.041 55.888 54.840 0.012 0.000 0.770 227 L CB -0.518 41.482 42.059 -0.099 0.000 0.914 227 L HN 0.272 nan 8.230 nan 0.000 0.439 228 D N 0.234 120.619 120.400 -0.025 0.000 2.117 228 D HA -0.196 4.430 4.640 -0.022 0.000 0.198 228 D C 2.117 178.448 176.300 0.051 0.000 0.982 228 D CA 1.167 55.168 54.000 0.003 0.000 0.828 228 D CB 0.063 40.875 40.800 0.021 0.000 0.967 228 D HN 0.182 nan 8.370 nan 0.000 0.464 229 K N -0.536 119.910 120.400 0.076 0.000 2.097 229 K HA -0.118 4.188 4.320 -0.022 0.000 0.205 229 K C 2.033 178.706 176.600 0.121 0.000 1.050 229 K CA 0.465 56.802 56.287 0.083 0.000 0.938 229 K CB -0.176 32.376 32.500 0.086 0.000 0.718 229 K HN -0.018 nan 8.250 nan 0.000 0.442 230 F N 2.132 122.078 119.950 -0.007 0.000 2.134 230 F HA -0.175 4.339 4.527 -0.022 0.000 0.299 230 F C 2.406 178.206 175.800 0.000 0.000 1.097 230 F CA 1.667 59.665 58.000 -0.002 0.000 1.264 230 F CB -0.256 38.741 39.000 -0.005 0.000 1.001 230 F HN 0.144 nan 8.300 nan 0.000 0.479 231 Q N -0.175 119.643 119.800 0.029 0.000 2.079 231 Q HA -0.142 4.185 4.340 -0.022 0.000 0.200 231 Q C 2.329 178.276 176.000 -0.090 0.000 0.974 231 Q CA 1.352 57.116 55.803 -0.065 0.000 0.840 231 Q CB -0.294 28.448 28.738 0.007 0.000 0.898 231 Q HN 0.461 nan 8.270 nan 0.000 0.430 232 A N 1.211 124.006 122.820 -0.042 0.000 1.865 232 A HA -0.234 4.073 4.320 -0.022 0.000 0.217 232 A C 1.627 179.170 177.584 -0.068 0.000 1.191 232 A CA 1.964 53.978 52.037 -0.037 0.000 0.623 232 A CB -0.668 18.327 19.000 -0.007 0.000 0.826 232 A HN 0.452 nan 8.150 nan 0.000 0.444 233 D N -0.973 119.376 120.400 -0.086 0.000 2.144 233 D HA -0.083 4.543 4.640 -0.022 0.000 0.200 233 D C 2.074 178.270 176.300 -0.174 0.000 0.978 233 D CA 2.140 56.078 54.000 -0.103 0.000 0.833 233 D CB -0.387 40.372 40.800 -0.068 0.000 0.961 233 D HN 0.643 nan 8.370 nan 0.000 0.470 234 T N -4.653 109.711 114.554 -0.317 0.000 2.971 234 T HA 0.396 4.732 4.350 -0.022 0.000 0.252 234 T C 1.681 176.235 174.700 -0.244 0.000 1.022 234 T CA 0.740 62.634 62.100 -0.343 0.000 0.980 234 T CB 0.932 69.409 68.868 -0.652 0.000 1.044 234 T HN 0.193 nan 8.240 nan 0.000 0.501 235 G N 1.790 110.465 108.800 -0.207 0.000 2.199 235 G HA2 -0.199 3.748 3.960 -0.022 0.000 0.254 235 G HA3 -0.199 3.748 3.960 -0.022 0.000 0.254 235 G C 0.033 174.873 174.900 -0.099 0.000 0.982 235 G CA 0.089 45.118 45.100 -0.118 0.000 0.632 235 G HN 0.677 nan 8.290 nan 0.000 0.529 236 I N 1.733 122.202 120.570 -0.169 0.000 2.396 236 I HA 0.285 4.442 4.170 -0.022 0.000 0.289 236 I C -0.271 175.880 176.117 0.056 0.000 1.056 236 I CA -0.414 60.861 61.300 -0.040 0.000 1.365 236 I CB 1.078 39.069 38.000 -0.016 0.000 1.407 236 I HN 0.006 nan 8.210 nan 0.000 0.509 237 D N 8.648 129.103 120.400 0.092 0.000 2.412 237 D HA 0.418 5.044 4.640 -0.022 0.000 0.224 237 D C -0.578 175.810 176.300 0.146 0.000 1.093 237 D CA -0.270 53.792 54.000 0.103 0.000 0.850 237 D CB 0.740 41.582 40.800 0.071 0.000 1.046 237 D HN 0.305 nan 8.370 nan 0.000 0.507 238 I N 3.303 123.963 120.570 0.149 0.000 2.378 238 I HA 0.224 4.380 4.170 -0.022 0.000 0.291 238 I C 0.362 176.528 176.117 0.082 0.000 0.992 238 I CA -0.924 60.456 61.300 0.134 0.000 1.154 238 I CB 1.603 39.678 38.000 0.124 0.000 1.315 238 I HN 0.161 nan 8.210 nan 0.000 0.448 239 D N 6.582 127.044 120.400 0.104 0.000 2.387 239 D HA 0.533 5.159 4.640 -0.022 0.000 0.251 239 D C -0.261 176.081 176.300 0.070 0.000 1.141 239 D CA -0.193 53.867 54.000 0.100 0.000 0.987 239 D CB 1.466 42.357 40.800 0.152 0.000 1.116 239 D HN 0.312 nan 8.370 nan 0.000 0.491 240 M N -0.044 119.599 119.600 0.071 0.000 2.602 240 M HA 0.290 4.757 4.480 -0.022 0.000 0.312 240 M C -0.896 175.436 176.300 0.053 0.000 1.181 240 M CA -0.718 54.601 55.300 0.032 0.000 0.910 240 M CB 2.533 35.135 32.600 0.003 0.000 1.723 240 M HN 0.359 nan 8.290 nan 0.000 0.459 241 H N 2.016 121.042 119.070 -0.075 0.000 2.744 241 H HA 0.496 5.038 4.556 -0.023 0.000 0.339 241 H C -1.668 173.577 175.328 -0.138 0.000 1.004 241 H CA -0.635 55.364 56.048 -0.082 0.000 1.257 241 H CB 1.042 30.781 29.762 -0.038 0.000 1.552 241 H HN 0.496 nan 8.280 nan 0.000 0.522 242 I N 4.291 124.500 120.570 -0.602 0.000 2.325 242 I HA 0.087 4.243 4.170 -0.022 0.000 0.291 242 I C 0.269 176.179 176.117 -0.346 0.000 1.019 242 I CA -0.399 60.667 61.300 -0.390 0.000 1.302 242 I CB 0.864 38.639 38.000 -0.376 0.000 1.401 242 I HN 0.741 nan 8.210 nan 0.000 0.485 243 D N 6.750 127.128 120.400 -0.037 0.000 2.453 243 D HA 0.299 4.925 4.640 -0.022 0.000 0.223 243 D C 0.361 176.694 176.300 0.054 0.000 1.183 243 D CA -0.188 53.905 54.000 0.155 0.000 0.933 243 D CB 0.788 41.798 40.800 0.349 0.000 1.038 243 D HN 0.601 nan 8.370 nan 0.000 0.513 244 A N 3.301 126.095 122.820 -0.044 0.000 3.012 244 A HA 0.508 4.815 4.320 -0.022 0.000 0.295 244 A C 1.767 179.381 177.584 0.050 0.000 1.338 244 A CA 0.245 52.243 52.037 -0.065 0.000 0.981 244 A CB -0.128 18.679 19.000 -0.322 0.000 1.091 244 A HN 0.545 nan 8.150 nan 0.000 0.602 245 A N 0.050 122.949 122.820 0.132 0.000 1.915 245 A HA -0.190 4.116 4.320 -0.022 0.000 0.220 245 A C 2.337 180.123 177.584 0.337 0.000 1.198 245 A CA 2.754 54.920 52.037 0.215 0.000 0.647 245 A CB -0.428 18.669 19.000 0.162 0.000 0.825 245 A HN 0.531 nan 8.150 nan 0.000 0.456 246 S N -1.853 114.038 115.700 0.319 0.000 2.510 246 S HA 0.206 4.662 4.470 -0.022 0.000 0.230 246 S C 2.090 176.843 174.600 0.254 0.000 1.066 246 S CA 0.453 58.949 58.200 0.494 0.000 0.941 246 S CB -0.484 63.048 63.200 0.553 0.000 0.829 246 S HN 0.746 nan 8.310 nan 0.000 0.530 247 G N 1.583 110.399 108.800 0.027 0.000 2.450 247 G HA2 -0.094 3.853 3.960 -0.022 0.000 0.220 247 G HA3 -0.094 3.853 3.960 -0.022 0.000 0.220 247 G C 1.383 176.163 174.900 -0.200 0.000 1.130 247 G CA 0.982 45.950 45.100 -0.220 0.000 0.760 247 G HN 0.552 nan 8.290 nan 0.000 0.557 248 G N -0.233 108.468 108.800 -0.166 0.000 2.501 248 G HA2 -0.054 3.893 3.960 -0.022 0.000 0.220 248 G HA3 -0.054 3.893 3.960 -0.022 0.000 0.220 248 G C 0.843 175.779 174.900 0.061 0.000 1.114 248 G CA 0.304 45.332 45.100 -0.119 0.000 0.757 248 G HN 0.364 nan 8.290 nan 0.000 0.559 249 F N -0.559 119.650 119.950 0.432 0.000 2.735 249 F HA 0.512 5.027 4.527 -0.020 0.000 0.304 249 F C 1.284 177.444 175.800 0.600 0.000 1.119 249 F CA -0.492 57.834 58.000 0.543 0.000 1.280 249 F CB 0.429 39.804 39.000 0.625 0.000 0.994 249 F HN -0.018 nan 8.300 nan 0.000 0.520 250 L N -1.456 120.053 121.223 0.476 0.000 2.920 250 L HA 0.319 4.646 4.340 -0.022 0.000 0.168 250 L C 2.417 179.484 176.870 0.329 0.000 1.141 250 L CA 0.768 55.866 54.840 0.430 0.000 0.859 250 L CB -0.925 41.245 42.059 0.184 0.000 1.398 250 L HN -0.040 nan 8.230 nan 0.000 0.517 251 A N 1.064 123.981 122.820 0.162 0.000 1.927 251 A HA -0.154 4.153 4.320 -0.022 0.000 0.220 251 A C -0.424 177.256 177.584 0.159 0.000 1.185 251 A CA 2.206 54.329 52.037 0.144 0.000 0.639 251 A CB -1.966 17.046 19.000 0.022 0.000 0.820 251 A HN 0.275 nan 8.150 nan 0.000 0.451 252 P HA -0.137 nan 4.420 nan 0.000 0.218 252 P C 0.728 177.876 177.300 -0.253 0.000 1.146 252 P CA 1.185 64.199 63.100 -0.144 0.000 0.813 252 P CB -0.107 31.329 31.700 -0.439 0.000 0.778 253 F N -1.691 118.381 119.950 0.203 0.000 2.383 253 F HA 0.025 4.539 4.527 -0.021 0.000 0.287 253 F C 2.076 177.960 175.800 0.140 0.000 1.069 253 F CA 0.621 58.724 58.000 0.173 0.000 1.402 253 F CB -1.258 37.879 39.000 0.228 0.000 1.116 253 F HN -0.250 nan 8.300 nan 0.000 0.549 254 V N -2.952 117.144 119.914 0.302 0.000 3.644 254 V HA 0.633 4.739 4.120 -0.022 0.000 0.267 254 V C 0.666 176.800 176.094 0.066 0.000 1.277 254 V CA 0.529 62.913 62.300 0.140 0.000 1.096 254 V CB -0.232 31.609 31.823 0.030 0.000 0.828 254 V HN 0.143 nan 8.190 nan 0.000 0.446 255 A N 1.224 124.113 122.820 0.113 0.000 3.453 255 A HA 0.608 4.914 4.320 -0.022 0.000 0.262 255 A C -1.319 176.358 177.584 0.155 0.000 1.026 255 A CA -0.343 51.762 52.037 0.114 0.000 0.938 255 A CB 0.229 19.310 19.000 0.136 0.000 1.246 255 A HN 0.292 nan 8.150 nan 0.000 0.546 256 P HA -0.152 nan 4.420 nan 0.000 0.221 256 P C 0.273 177.648 177.300 0.126 0.000 1.145 256 P CA 1.201 64.387 63.100 0.143 0.000 0.795 256 P CB 0.301 32.068 31.700 0.112 0.000 0.775 257 D N 0.020 120.477 120.400 0.094 0.000 2.312 257 D HA 0.022 4.648 4.640 -0.022 0.000 0.211 257 D C 1.036 177.381 176.300 0.074 0.000 0.964 257 D CA 0.366 54.400 54.000 0.057 0.000 0.877 257 D CB -0.470 40.350 40.800 0.033 0.000 0.924 257 D HN 0.298 nan 8.370 nan 0.000 0.515 258 I N 1.444 122.108 120.570 0.158 0.000 2.587 258 I HA -0.046 4.110 4.170 -0.022 0.000 0.284 258 I C 0.111 176.352 176.117 0.208 0.000 1.134 258 I CA -0.173 61.262 61.300 0.225 0.000 1.410 258 I CB 0.949 39.175 38.000 0.377 0.000 1.392 258 I HN -0.330 nan 8.210 nan 0.000 0.545 259 V N 8.210 128.169 119.914 0.076 0.000 2.322 259 V HA 0.079 4.186 4.120 -0.022 0.000 0.258 259 V C 0.548 176.584 176.094 -0.096 0.000 1.074 259 V CA -0.071 62.180 62.300 -0.081 0.000 0.909 259 V CB -0.111 31.638 31.823 -0.123 0.000 1.090 259 V HN 0.930 nan 8.190 nan 0.000 0.486 260 W N 3.327 124.400 121.300 -0.377 0.000 2.661 260 W HA 0.243 4.890 4.660 -0.023 0.000 0.288 260 W C 0.102 176.239 176.519 -0.637 0.000 1.014 260 W CA 0.244 57.226 57.345 -0.604 0.000 1.396 260 W CB -0.151 28.576 29.460 -1.221 0.000 0.963 260 W HN 0.621 nan 8.180 nan 0.000 0.584 261 D N 0.947 120.452 120.400 -1.491 0.000 2.390 261 D HA 0.133 4.759 4.640 -0.022 0.000 0.279 261 D C 0.897 176.701 176.300 -0.827 0.000 1.193 261 D CA -0.288 52.799 54.000 -1.521 0.000 1.112 261 D CB -0.613 39.096 40.800 -1.819 0.000 1.182 261 D HN -0.229 nan 8.370 nan 0.000 0.569 262 F N -0.410 119.268 119.950 -0.453 0.000 2.641 262 F HA 0.148 4.661 4.527 -0.023 0.000 0.298 262 F C 2.275 177.948 175.800 -0.212 0.000 1.146 262 F CA 0.343 58.200 58.000 -0.238 0.000 1.464 262 F CB -0.479 38.450 39.000 -0.120 0.000 1.101 262 F HN 0.036 nan 8.300 nan 0.000 0.585 263 R N -0.152 120.250 120.500 -0.163 0.000 2.189 263 R HA -0.007 4.320 4.340 -0.022 0.000 0.223 263 R C 0.325 176.500 176.300 -0.208 0.000 1.092 263 R CA 0.485 56.467 56.100 -0.197 0.000 0.989 263 R CB -0.198 29.915 30.300 -0.311 0.000 0.876 263 R HN 0.216 nan 8.270 nan 0.000 0.457 264 L N 1.565 122.635 121.223 -0.254 0.000 2.260 264 L HA 0.194 4.520 4.340 -0.022 0.000 0.289 264 L C -1.668 175.144 176.870 -0.098 0.000 1.057 264 L CA -2.017 52.614 54.840 -0.347 0.000 0.811 264 L CB 1.323 43.124 42.059 -0.430 0.000 1.184 264 L HN -0.201 nan 8.230 nan 0.000 0.429 265 P HA -0.199 nan 4.420 nan 0.000 0.218 265 P C 1.182 178.625 177.300 0.238 0.000 1.154 265 P CA 1.562 64.759 63.100 0.161 0.000 0.872 265 P CB 0.133 31.945 31.700 0.187 0.000 0.790 266 R N -1.146 119.603 120.500 0.415 0.000 2.276 266 R HA 0.055 4.381 4.340 -0.022 0.000 0.203 266 R C 0.120 176.518 176.300 0.163 0.000 1.017 266 R CA 0.169 56.394 56.100 0.208 0.000 1.010 266 R CB -0.325 29.980 30.300 0.008 0.000 0.900 266 R HN 0.096 nan 8.270 nan 0.000 0.469 267 V N 2.752 122.753 119.914 0.145 0.000 2.415 267 V HA 0.012 4.118 4.120 -0.022 0.000 0.267 267 V C 0.811 177.039 176.094 0.223 0.000 1.042 267 V CA 0.412 62.745 62.300 0.055 0.000 1.000 267 V CB 1.153 32.872 31.823 -0.173 0.000 1.015 267 V HN 0.117 nan 8.190 nan 0.000 0.478 268 K N 2.576 123.118 120.400 0.238 0.000 2.352 268 K HA 0.200 4.506 4.320 -0.022 0.000 0.194 268 K C 0.623 177.501 176.600 0.464 0.000 1.038 268 K CA 0.379 56.879 56.287 0.356 0.000 1.023 268 K CB 0.577 33.266 32.500 0.315 0.000 0.840 268 K HN 0.769 nan 8.250 nan 0.000 0.519 269 S N -0.264 115.599 115.700 0.272 0.000 2.565 269 S HA 0.699 5.155 4.470 -0.022 0.000 0.269 269 S C -0.680 173.692 174.600 -0.381 0.000 1.153 269 S CA -1.009 57.224 58.200 0.056 0.000 0.835 269 S CB 1.741 64.870 63.200 -0.119 0.000 1.122 269 S HN 0.015 nan 8.310 nan 0.000 0.462 270 I N 1.568 121.878 120.570 -0.433 0.000 2.752 270 I HA 0.579 4.735 4.170 -0.022 0.000 0.295 270 I C -0.635 175.275 176.117 -0.345 0.000 1.219 270 I CA -0.629 60.243 61.300 -0.714 0.000 1.030 270 I CB 2.695 40.078 38.000 -1.029 0.000 1.259 270 I HN 0.935 nan 8.210 nan 0.000 0.423 271 S N 3.564 119.102 115.700 -0.269 0.000 2.599 271 S HA 0.997 5.454 4.470 -0.022 0.000 0.294 271 S C -0.748 173.918 174.600 0.109 0.000 1.094 271 S CA -0.730 57.528 58.200 0.097 0.000 0.931 271 S CB 2.706 66.042 63.200 0.228 0.000 1.093 271 S HN 0.979 nan 8.310 nan 0.000 0.488 272 A N 0.804 123.829 122.820 0.342 0.000 2.605 272 A HA 0.745 5.052 4.320 -0.022 0.000 0.294 272 A C -0.759 177.111 177.584 0.476 0.000 1.062 272 A CA -0.805 51.459 52.037 0.379 0.000 0.682 272 A CB 1.161 20.406 19.000 0.408 0.000 1.278 272 A HN 0.795 nan 8.150 nan 0.000 0.410 273 S N 0.797 116.756 115.700 0.433 0.000 2.411 273 S HA 0.424 4.880 4.470 -0.022 0.000 0.294 273 S C 1.470 176.319 174.600 0.416 0.000 1.115 273 S CA 0.156 58.501 58.200 0.243 0.000 1.071 273 S CB 1.156 64.462 63.200 0.175 0.000 0.967 273 S HN 1.269 nan 8.310 nan 0.000 0.488 274 G N 2.234 111.213 108.800 0.298 0.000 2.422 274 G HA2 -0.205 3.741 3.960 -0.022 0.000 0.218 274 G HA3 -0.205 3.741 3.960 -0.022 0.000 0.218 274 G C 1.016 175.992 174.900 0.127 0.000 1.146 274 G CA 0.492 45.755 45.100 0.273 0.000 0.769 274 G HN 0.939 nan 8.290 nan 0.000 0.547 275 H N -0.496 118.651 119.070 0.128 0.000 2.553 275 H HA 0.345 4.887 4.556 -0.023 0.000 0.269 275 H C 1.340 176.703 175.328 0.059 0.000 1.011 275 H CA 0.165 56.248 56.048 0.058 0.000 1.150 275 H CB 0.211 29.978 29.762 0.008 0.000 1.339 275 H HN 0.260 nan 8.280 nan 0.000 0.604 276 K N 0.563 121.161 120.400 0.329 0.000 4.310 276 K HA 0.157 4.463 4.320 -0.022 0.000 0.185 276 K C 0.646 177.275 176.600 0.050 0.000 1.134 276 K CA -0.510 55.884 56.287 0.180 0.000 1.860 276 K CB 0.002 32.704 32.500 0.336 0.000 2.614 276 K HN 0.035 nan 8.250 nan 0.000 0.570 277 F N 1.419 121.588 119.950 0.365 0.000 2.805 277 F HA 0.048 4.562 4.527 -0.021 0.000 0.301 277 F C 1.784 177.810 175.800 0.377 0.000 1.196 277 F CA 0.353 58.566 58.000 0.356 0.000 1.439 277 F CB -0.300 38.930 39.000 0.384 0.000 1.117 277 F HN 0.472 nan 8.300 nan 0.000 0.581 278 G N -0.565 108.417 108.800 0.303 0.000 2.813 278 G HA2 0.049 3.996 3.960 -0.022 0.000 0.209 278 G HA3 0.049 3.996 3.960 -0.022 0.000 0.209 278 G C 1.147 176.102 174.900 0.090 0.000 1.150 278 G CA 0.162 45.099 45.100 -0.271 0.000 0.785 278 G HN 0.466 nan 8.290 nan 0.000 0.535 279 L N -2.177 119.130 121.223 0.140 0.000 4.759 279 L HA -0.198 4.128 4.340 -0.022 0.000 0.419 279 L C 1.219 178.134 176.870 0.074 0.000 1.093 279 L CA -0.005 54.892 54.840 0.095 0.000 1.037 279 L CB -2.209 39.861 42.059 0.019 0.000 2.095 279 L HN 0.391 nan 8.230 nan 0.000 0.739 280 A N 0.388 123.251 122.820 0.071 0.000 2.286 280 A HA 0.763 5.070 4.320 -0.022 0.000 0.286 280 A C -1.922 175.698 177.584 0.060 0.000 1.097 280 A CA -1.044 51.025 52.037 0.054 0.000 0.821 280 A CB 0.322 19.351 19.000 0.048 0.000 1.076 280 A HN 0.063 nan 8.150 nan 0.000 0.490 281 P HA 0.169 nan 4.420 nan 0.000 0.274 281 P C -0.348 176.966 177.300 0.023 0.000 1.231 281 P CA -0.179 62.903 63.100 -0.030 0.000 0.790 281 P CB 0.431 32.067 31.700 -0.107 0.000 0.951 282 L N 1.362 122.567 121.223 -0.031 0.000 2.653 282 L HA 0.041 4.367 4.340 -0.022 0.000 0.288 282 L C 1.605 178.492 176.870 0.029 0.000 1.243 282 L CA 1.633 56.423 54.840 -0.083 0.000 0.906 282 L CB -0.992 40.959 42.059 -0.181 0.000 1.154 282 L HN 0.913 nan 8.230 nan 0.000 0.498 283 G N 2.079 111.031 108.800 0.254 0.000 2.155 283 G HA2 -0.181 3.766 3.960 -0.022 0.000 0.135 283 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.135 283 G C -0.450 174.426 174.900 -0.040 0.000 1.023 283 G CA -0.306 44.843 45.100 0.082 0.000 0.688 283 G HN 0.760 nan 8.290 nan 0.000 0.499 284 C N 0.590 119.866 119.300 -0.040 0.000 2.481 284 C HA 0.933 5.379 4.460 -0.022 0.000 0.324 284 C C 0.608 175.279 174.990 -0.531 0.000 1.170 284 C CA 0.707 59.524 59.018 -0.335 0.000 1.361 284 C CB 0.696 28.314 27.740 -0.202 0.000 1.977 284 C HN 1.460 nan 8.230 nan 0.000 0.459 285 G N 3.382 111.811 108.800 -0.618 0.000 2.694 285 G HA2 0.823 4.770 3.960 -0.022 0.000 0.290 285 G HA3 0.823 4.770 3.960 -0.022 0.000 0.290 285 G C -2.158 172.391 174.900 -0.585 0.000 1.386 285 G CA -0.565 44.279 45.100 -0.427 0.000 0.872 285 G HN 0.748 nan 8.290 nan 0.000 0.475 286 W N -1.034 120.348 121.300 0.137 0.000 3.107 286 W HA 0.611 5.257 4.660 -0.024 0.000 0.331 286 W C -0.962 175.671 176.519 0.190 0.000 1.204 286 W CA -0.876 56.580 57.345 0.186 0.000 1.184 286 W CB 2.506 32.130 29.460 0.273 0.000 1.421 286 W HN 0.450 nan 8.180 nan 0.000 0.544 287 V N 5.123 125.277 119.914 0.400 0.000 2.668 287 V HA 0.634 4.740 4.120 -0.022 0.000 0.304 287 V C -1.539 174.616 176.094 0.101 0.000 1.071 287 V CA -0.749 61.638 62.300 0.144 0.000 0.894 287 V CB 1.174 32.916 31.823 -0.135 0.000 1.008 287 V HN 0.443 nan 8.190 nan 0.000 0.425 288 I N 6.248 126.901 120.570 0.138 0.000 2.569 288 I HA 0.524 4.680 4.170 -0.022 0.000 0.296 288 I C -0.503 175.700 176.117 0.143 0.000 1.028 288 I CA -0.531 60.929 61.300 0.267 0.000 1.082 288 I CB 2.064 40.386 38.000 0.537 0.000 1.264 288 I HN 0.610 nan 8.210 nan 0.000 0.429 289 W N 4.471 125.945 121.300 0.289 0.000 2.578 289 W HA 0.393 5.040 4.660 -0.023 0.000 0.346 289 W C 1.420 177.851 176.519 -0.148 0.000 1.075 289 W CA -0.597 56.866 57.345 0.196 0.000 1.233 289 W CB 1.727 31.277 29.460 0.151 0.000 1.358 289 W HN 0.644 nan 8.180 nan 0.000 0.574 290 R N 0.460 120.967 120.500 0.012 0.000 2.096 290 R HA -0.219 4.108 4.340 -0.022 0.000 0.240 290 R C -0.111 176.059 176.300 -0.217 0.000 1.139 290 R CA 2.528 58.387 56.100 -0.401 0.000 0.952 290 R CB 0.034 30.322 30.300 -0.021 0.000 0.854 290 R HN 0.662 nan 8.270 nan 0.000 0.436 291 D N -4.269 116.129 120.400 -0.004 0.000 2.809 291 D HA -0.019 4.608 4.640 -0.022 0.000 0.336 291 D C -0.045 176.271 176.300 0.026 0.000 1.367 291 D CA -0.611 53.387 54.000 -0.004 0.000 0.815 291 D CB 0.079 40.864 40.800 -0.025 0.000 1.381 291 D HN -0.021 nan 8.370 nan 0.000 0.471 292 E N -0.111 120.083 120.200 -0.009 0.000 2.097 292 E HA -0.263 4.074 4.350 -0.022 0.000 0.196 292 E C 1.366 177.929 176.600 -0.063 0.000 1.000 292 E CA 1.467 57.839 56.400 -0.047 0.000 0.804 292 E CB 0.001 29.674 29.700 -0.045 0.000 0.740 292 E HN 0.653 nan 8.360 nan 0.000 0.454 293 E N 0.815 121.000 120.200 -0.024 0.000 2.265 293 E HA -0.161 4.176 4.350 -0.022 0.000 0.196 293 E C 1.810 178.417 176.600 0.012 0.000 0.996 293 E CA 0.797 57.191 56.400 -0.010 0.000 0.832 293 E CB 0.001 29.710 29.700 0.015 0.000 0.756 293 E HN 0.244 nan 8.360 nan 0.000 0.491 294 A N 0.610 123.456 122.820 0.043 0.000 2.123 294 A HA 0.059 4.365 4.320 -0.022 0.000 0.214 294 A C 0.921 178.496 177.584 -0.015 0.000 1.152 294 A CA 0.090 52.207 52.037 0.132 0.000 0.728 294 A CB 0.132 19.319 19.000 0.312 0.000 0.814 294 A HN 0.252 nan 8.150 nan 0.000 0.464 295 L N 0.788 121.848 121.223 -0.271 0.000 2.316 295 L HA 0.534 4.861 4.340 -0.022 0.000 0.280 295 L C -2.926 173.654 176.870 -0.482 0.000 1.006 295 L CA -2.520 51.948 54.840 -0.619 0.000 0.836 295 L CB 1.316 42.748 42.059 -1.044 0.000 1.221 295 L HN -0.159 nan 8.230 nan 0.000 0.418 296 P HA 0.080 nan 4.420 nan 0.000 0.261 296 P C 0.043 176.934 177.300 -0.681 0.000 1.203 296 P CA -0.036 62.705 63.100 -0.599 0.000 0.767 296 P CB 0.522 31.623 31.700 -0.997 0.000 0.785 297 Q N 2.453 121.964 119.800 -0.482 0.000 2.234 297 Q HA -0.236 4.091 4.340 -0.022 0.000 0.206 297 Q C 0.665 176.361 176.000 -0.507 0.000 0.980 297 Q CA 1.563 57.112 55.803 -0.424 0.000 0.869 297 Q CB -0.473 28.104 28.738 -0.270 0.000 0.912 297 Q HN 0.366 nan 8.270 nan 0.000 0.436 298 E N 1.158 120.988 120.200 -0.618 0.000 2.333 298 E HA -0.062 4.274 4.350 -0.022 0.000 0.198 298 E C 1.455 177.628 176.600 -0.710 0.000 1.007 298 E CA 0.856 56.882 56.400 -0.623 0.000 0.845 298 E CB -0.064 29.247 29.700 -0.648 0.000 0.766 298 E HN 0.440 nan 8.360 nan 0.000 0.507 299 L N -0.189 120.532 121.223 -0.837 0.000 2.585 299 L HA 0.154 4.481 4.340 -0.022 0.000 0.226 299 L C 0.025 176.557 176.870 -0.564 0.000 1.113 299 L CA -0.193 54.221 54.840 -0.711 0.000 0.876 299 L CB 0.520 41.921 42.059 -1.096 0.000 1.072 299 L HN -0.072 nan 8.230 nan 0.000 0.468 300 V N 0.179 119.780 119.914 -0.521 0.000 2.439 300 V HA 0.265 4.371 4.120 -0.022 0.000 0.282 300 V C -0.534 175.455 176.094 -0.176 0.000 1.039 300 V CA -0.348 61.815 62.300 -0.228 0.000 0.913 300 V CB 1.401 33.068 31.823 -0.260 0.000 0.983 300 V HN -0.074 nan 8.190 nan 0.000 0.460 301 F N 2.948 122.903 119.950 0.008 0.000 2.388 301 F HA 0.447 4.961 4.527 -0.022 0.000 0.358 301 F C 0.672 176.499 175.800 0.045 0.000 1.122 301 F CA -0.655 57.369 58.000 0.041 0.000 1.056 301 F CB 0.819 39.880 39.000 0.102 0.000 1.155 301 F HN 0.465 nan 8.300 nan 0.000 0.461 302 N N 2.056 120.828 118.700 0.119 0.000 2.529 302 N HA 0.594 5.320 4.740 -0.022 0.000 0.278 302 N C -1.087 174.495 175.510 0.120 0.000 1.146 302 N CA -0.580 52.524 53.050 0.089 0.000 0.980 302 N CB 1.578 40.083 38.487 0.031 0.000 1.124 302 N HN 0.368 nan 8.380 nan 0.000 0.458 303 V N -1.608 118.367 119.914 0.101 0.000 2.876 303 V HA 0.434 4.541 4.120 -0.022 0.000 0.312 303 V C -0.720 175.435 176.094 0.101 0.000 1.085 303 V CA -1.234 61.129 62.300 0.106 0.000 0.945 303 V CB 1.960 33.843 31.823 0.101 0.000 1.017 303 V HN 0.465 nan 8.190 nan 0.000 0.428 304 D N 2.058 122.519 120.400 0.102 0.000 2.443 304 D HA 0.295 4.922 4.640 -0.022 0.000 0.239 304 D C -1.011 175.397 176.300 0.180 0.000 1.136 304 D CA 0.961 55.024 54.000 0.106 0.000 0.879 304 D CB 0.945 41.788 40.800 0.072 0.000 1.195 304 D HN 0.832 nan 8.370 nan 0.000 0.443 305 Y N 1.944 122.240 120.300 -0.006 0.000 2.264 305 Y HA 0.153 4.689 4.550 -0.023 0.000 0.321 305 Y C -0.475 175.415 175.900 -0.016 0.000 1.199 305 Y CA -0.765 57.324 58.100 -0.018 0.000 1.175 305 Y CB 0.209 38.654 38.460 -0.025 0.000 1.213 305 Y HN 0.412 nan 8.280 nan 0.000 0.414 306 L N 6.346 127.307 121.223 -0.436 0.000 3.823 306 L HA -0.302 4.025 4.340 -0.022 0.000 0.525 306 L C 1.195 177.951 176.870 -0.189 0.000 1.247 306 L CA 1.299 55.903 54.840 -0.394 0.000 0.776 306 L CB -1.451 40.221 42.059 -0.645 0.000 1.443 306 L HN 1.212 nan 8.230 nan 0.000 0.831 307 G N -1.317 107.419 108.800 -0.105 0.000 2.245 307 G HA2 -0.211 3.735 3.960 -0.022 0.000 0.264 307 G HA3 -0.211 3.735 3.960 -0.022 0.000 0.264 307 G C 0.589 175.474 174.900 -0.024 0.000 0.985 307 G CA 0.277 45.343 45.100 -0.056 0.000 0.625 307 G HN 1.259 nan 8.290 nan 0.000 0.536 308 G N -1.609 107.185 108.800 -0.010 0.000 3.259 308 G HA2 0.687 4.633 3.960 -0.022 0.000 0.178 308 G HA3 0.687 4.633 3.960 -0.022 0.000 0.178 308 G C -0.828 174.114 174.900 0.070 0.000 1.129 308 G CA 0.087 45.205 45.100 0.029 0.000 0.816 308 G HN 0.572 nan 8.290 nan 0.000 0.634 309 Q N -0.772 119.083 119.800 0.091 0.000 2.377 309 Q HA 0.491 4.817 4.340 -0.022 0.000 0.279 309 Q C -1.627 174.432 176.000 0.099 0.000 1.049 309 Q CA -0.592 55.273 55.803 0.102 0.000 0.825 309 Q CB 3.252 32.027 28.738 0.061 0.000 1.401 309 Q HN 0.549 nan 8.270 nan 0.000 0.404 310 I N 0.183 120.799 120.570 0.077 0.000 2.474 310 I HA 0.637 4.793 4.170 -0.022 0.000 0.294 310 I C -0.258 175.869 176.117 0.016 0.000 1.005 310 I CA -0.536 60.771 61.300 0.011 0.000 1.113 310 I CB 1.444 39.365 38.000 -0.133 0.000 1.289 310 I HN 0.721 nan 8.210 nan 0.000 0.436 311 G N 4.173 112.987 108.800 0.022 0.000 2.390 311 G HA2 0.475 4.422 3.960 -0.022 0.000 0.270 311 G HA3 0.475 4.422 3.960 -0.022 0.000 0.270 311 G C -0.384 174.572 174.900 0.093 0.000 1.211 311 G CA -0.150 44.976 45.100 0.044 0.000 0.842 311 G HN 0.705 nan 8.290 nan 0.000 0.519 312 T N -0.824 113.829 114.554 0.165 0.000 2.861 312 T HA 0.649 4.986 4.350 -0.022 0.000 0.287 312 T C -1.348 173.595 174.700 0.405 0.000 1.003 312 T CA -0.849 61.401 62.100 0.249 0.000 0.977 312 T CB 1.793 70.787 68.868 0.210 0.000 0.996 312 T HN 0.458 nan 8.240 nan 0.000 0.448 313 F N 2.775 122.859 119.950 0.223 0.000 2.828 313 F HA 0.765 5.279 4.527 -0.022 0.000 0.355 313 F C -0.915 175.030 175.800 0.242 0.000 1.200 313 F CA -1.266 56.866 58.000 0.220 0.000 1.062 313 F CB 0.726 39.809 39.000 0.138 0.000 1.351 313 F HN 1.161 nan 8.300 nan 0.000 0.504 314 A N 5.637 128.575 122.820 0.196 0.000 2.606 314 A HA 0.671 4.977 4.320 -0.022 0.000 0.293 314 A C -0.325 177.279 177.584 0.034 0.000 1.082 314 A CA -0.586 51.468 52.037 0.029 0.000 0.685 314 A CB 1.005 20.092 19.000 0.144 0.000 1.284 314 A HN 0.581 nan 8.150 nan 0.000 0.408 315 I N 0.254 120.816 120.570 -0.012 0.000 2.628 315 I HA 0.011 4.168 4.170 -0.022 0.000 0.255 315 I C 0.578 176.728 176.117 0.055 0.000 1.119 315 I CA 0.262 61.588 61.300 0.043 0.000 1.448 315 I CB -0.046 37.986 38.000 0.053 0.000 1.133 315 I HN 0.556 nan 8.210 nan 0.000 0.438 316 N N 0.450 119.164 118.700 0.023 0.000 2.483 316 N HA 0.120 4.847 4.740 -0.022 0.000 0.269 316 N C 0.055 175.663 175.510 0.162 0.000 1.209 316 N CA -0.001 53.076 53.050 0.046 0.000 0.969 316 N CB 1.735 40.191 38.487 -0.051 0.000 1.173 316 N HN -0.039 nan 8.380 nan 0.000 0.475 317 F N 0.439 120.400 119.950 0.019 0.000 2.322 317 F HA 0.267 4.781 4.527 -0.022 0.000 0.223 317 F C 0.785 176.647 175.800 0.103 0.000 1.054 317 F CA -0.058 57.984 58.000 0.069 0.000 1.129 317 F CB -0.449 38.571 39.000 0.035 0.000 1.438 317 F HN 0.202 nan 8.300 nan 0.000 0.597 318 S N 2.263 118.044 115.700 0.135 0.000 2.549 318 S HA 0.500 4.957 4.470 -0.022 0.000 0.279 318 S C -0.664 173.944 174.600 0.013 0.000 1.321 318 S CA -0.386 57.826 58.200 0.020 0.000 1.054 318 S CB 0.081 63.339 63.200 0.096 0.000 0.899 318 S HN 0.462 nan 8.310 nan 0.000 0.497 319 R N 1.662 122.156 120.500 -0.010 0.000 2.709 319 R HA 0.435 4.762 4.340 -0.022 0.000 0.270 319 R C -3.602 172.675 176.300 -0.039 0.000 1.038 319 R CA -1.869 54.204 56.100 -0.046 0.000 0.872 319 R CB 0.456 30.686 30.300 -0.118 0.000 1.259 319 R HN 0.277 nan 8.270 nan 0.000 0.473 320 P HA 0.050 nan 4.420 nan 0.000 0.269 320 P C -0.132 177.150 177.300 -0.030 0.000 1.209 320 P CA -0.056 63.004 63.100 -0.066 0.000 0.776 320 P CB 1.340 32.997 31.700 -0.073 0.000 0.876 321 A N 2.763 125.575 122.820 -0.013 0.000 2.238 321 A HA 0.195 4.501 4.320 -0.022 0.000 0.210 321 A C 2.192 179.796 177.584 0.033 0.000 1.179 321 A CA 1.002 53.082 52.037 0.073 0.000 0.827 321 A CB -1.152 17.869 19.000 0.035 0.000 0.856 321 A HN 0.597 nan 8.150 nan 0.000 0.488 322 G N 0.153 108.943 108.800 -0.017 0.000 2.469 322 G HA2 -0.296 3.651 3.960 -0.022 0.000 0.219 322 G HA3 -0.296 3.651 3.960 -0.022 0.000 0.219 322 G C 1.459 176.348 174.900 -0.020 0.000 1.150 322 G CA 1.328 46.414 45.100 -0.024 0.000 0.763 322 G HN 0.542 nan 8.290 nan 0.000 0.561 323 Q N -0.420 119.355 119.800 -0.041 0.000 2.084 323 Q HA 0.008 4.334 4.340 -0.022 0.000 0.202 323 Q C 2.659 178.656 176.000 -0.005 0.000 0.978 323 Q CA 1.219 56.996 55.803 -0.043 0.000 0.844 323 Q CB -0.622 28.067 28.738 -0.083 0.000 0.898 323 Q HN 0.340 nan 8.270 nan 0.000 0.426 324 V N -0.067 119.857 119.914 0.017 0.000 2.548 324 V HA -0.170 3.937 4.120 -0.022 0.000 0.249 324 V C 1.726 177.914 176.094 0.157 0.000 1.055 324 V CA 1.183 63.549 62.300 0.111 0.000 1.065 324 V CB -0.159 31.768 31.823 0.174 0.000 0.681 324 V HN 0.368 nan 8.190 nan 0.000 0.462 325 I N 0.463 121.107 120.570 0.123 0.000 2.202 325 I HA -0.174 3.983 4.170 -0.022 0.000 0.242 325 I C 2.699 178.918 176.117 0.170 0.000 1.091 325 I CA 1.547 62.935 61.300 0.147 0.000 1.368 325 I CB -0.603 37.454 38.000 0.095 0.000 1.058 325 I HN 0.357 nan 8.210 nan 0.000 0.410 326 A N 0.032 122.909 122.820 0.095 0.000 1.933 326 A HA -0.301 4.006 4.320 -0.022 0.000 0.218 326 A C 2.233 179.892 177.584 0.125 0.000 1.175 326 A CA 2.040 54.134 52.037 0.095 0.000 0.628 326 A CB -0.653 18.353 19.000 0.010 0.000 0.814 326 A HN 0.446 nan 8.150 nan 0.000 0.444 327 Q N -1.531 118.294 119.800 0.042 0.000 2.084 327 Q HA -0.214 4.112 4.340 -0.022 0.000 0.202 327 Q C 1.855 177.647 176.000 -0.346 0.000 0.978 327 Q CA 2.211 57.920 55.803 -0.157 0.000 0.844 327 Q CB -0.587 28.102 28.738 -0.081 0.000 0.898 327 Q HN 0.704 nan 8.270 nan 0.000 0.426 328 Y N -0.310 119.876 120.300 -0.190 0.000 2.224 328 Y HA -0.263 4.272 4.550 -0.024 0.000 0.289 328 Y C 1.994 177.932 175.900 0.064 0.000 1.146 328 Y CA 1.813 59.875 58.100 -0.063 0.000 1.182 328 Y CB -0.663 37.846 38.460 0.081 0.000 0.983 328 Y HN 0.384 nan 8.280 nan 0.000 0.524 329 Y N 0.990 121.295 120.300 0.008 0.000 2.181 329 Y HA -0.203 4.337 4.550 -0.016 0.000 0.288 329 Y C 2.140 178.024 175.900 -0.027 0.000 1.146 329 Y CA 2.167 60.246 58.100 -0.036 0.000 1.164 329 Y CB -0.359 38.109 38.460 0.013 0.000 0.982 329 Y HN 0.076 nan 8.280 nan 0.000 0.515 330 E N -0.058 120.066 120.200 -0.127 0.000 2.072 330 E HA -0.152 4.185 4.350 -0.022 0.000 0.191 330 E C 2.119 178.797 176.600 0.131 0.000 0.985 330 E CA 0.981 57.305 56.400 -0.127 0.000 0.801 330 E CB -0.630 29.107 29.700 0.061 0.000 0.750 330 E HN 0.456 nan 8.360 nan 0.000 0.452 331 F N 1.005 120.966 119.950 0.018 0.000 2.095 331 F HA -0.128 4.386 4.527 -0.021 0.000 0.298 331 F C 2.441 178.166 175.800 -0.124 0.000 1.104 331 F CA 0.729 58.736 58.000 0.012 0.000 1.232 331 F CB -1.125 37.848 39.000 -0.045 0.000 0.987 331 F HN -0.008 nan 8.300 nan 0.000 0.475 332 L N -0.827 120.335 121.223 -0.103 0.000 2.072 332 L HA -0.143 4.184 4.340 -0.022 0.000 0.205 332 L C 2.730 179.492 176.870 -0.180 0.000 1.079 332 L CA 1.071 55.788 54.840 -0.204 0.000 0.752 332 L CB -0.551 41.297 42.059 -0.352 0.000 0.906 332 L HN 0.030 nan 8.230 nan 0.000 0.436 333 R N 0.709 121.016 120.500 -0.321 0.000 2.090 333 R HA -0.073 4.254 4.340 -0.022 0.000 0.228 333 R C 2.006 178.195 176.300 -0.184 0.000 1.110 333 R CA 1.308 57.209 56.100 -0.332 0.000 0.973 333 R CB -0.022 29.843 30.300 -0.726 0.000 0.869 333 R HN 0.364 nan 8.270 nan 0.000 0.440 334 L N -0.888 120.257 121.223 -0.130 0.000 2.269 334 L HA 0.214 4.541 4.340 -0.022 0.000 0.200 334 L C 1.293 178.190 176.870 0.045 0.000 1.069 334 L CA 0.564 55.364 54.840 -0.066 0.000 0.804 334 L CB -0.544 41.404 42.059 -0.185 0.000 0.987 334 L HN 0.408 nan 8.230 nan 0.000 0.468 335 G N 0.305 109.190 108.800 0.140 0.000 2.752 335 G HA2 -0.319 3.628 3.960 -0.022 0.000 0.234 335 G HA3 -0.319 3.628 3.960 -0.022 0.000 0.234 335 G C 0.443 175.438 174.900 0.158 0.000 1.367 335 G CA 0.297 45.463 45.100 0.111 0.000 0.879 335 G HN 0.202 nan 8.290 nan 0.000 0.563 336 R N 0.020 120.600 120.500 0.134 0.000 2.083 336 R HA -0.084 4.242 4.340 -0.022 0.000 0.237 336 R C 2.624 179.008 176.300 0.140 0.000 1.137 336 R CA 1.898 58.133 56.100 0.225 0.000 0.951 336 R CB -0.351 30.084 30.300 0.226 0.000 0.851 336 R HN 0.753 nan 8.270 nan 0.000 0.434 337 E N -0.071 120.186 120.200 0.094 0.000 2.058 337 E HA -0.183 4.153 4.350 -0.022 0.000 0.194 337 E C 1.998 178.611 176.600 0.022 0.000 0.997 337 E CA 1.570 58.006 56.400 0.060 0.000 0.801 337 E CB -0.236 29.488 29.700 0.040 0.000 0.746 337 E HN 0.421 nan 8.360 nan 0.000 0.450 338 G N -0.392 108.410 108.800 0.003 0.000 2.421 338 G HA2 -0.276 3.670 3.960 -0.022 0.000 0.216 338 G HA3 -0.276 3.670 3.960 -0.022 0.000 0.216 338 G C 1.224 176.038 174.900 -0.144 0.000 1.171 338 G CA 1.025 46.086 45.100 -0.065 0.000 0.775 338 G HN 0.312 nan 8.290 nan 0.000 0.543 339 Y N 1.376 121.498 120.300 -0.296 0.000 2.165 339 Y HA -0.128 4.409 4.550 -0.022 0.000 0.286 339 Y C 3.384 179.060 175.900 -0.373 0.000 1.155 339 Y CA 1.807 59.590 58.100 -0.529 0.000 1.164 339 Y CB -0.571 37.035 38.460 -1.424 0.000 0.978 339 Y HN 0.149 nan 8.280 nan 0.000 0.513 340 T N -0.190 114.313 114.554 -0.084 0.000 2.746 340 T HA -0.198 4.139 4.350 -0.022 0.000 0.267 340 T C 1.809 176.554 174.700 0.076 0.000 1.039 340 T CA 1.705 63.859 62.100 0.092 0.000 1.142 340 T CB -0.189 68.769 68.868 0.150 0.000 0.866 340 T HN 0.287 nan 8.240 nan 0.000 0.444 341 K N 0.453 120.868 120.400 0.025 0.000 2.026 341 K HA -0.030 4.276 4.320 -0.022 0.000 0.208 341 K C 2.354 178.965 176.600 0.018 0.000 1.048 341 K CA 0.940 57.239 56.287 0.019 0.000 0.929 341 K CB -0.409 32.088 32.500 -0.006 0.000 0.713 341 K HN 0.132 nan 8.250 nan 0.000 0.439 342 V N 1.788 121.689 119.914 -0.022 0.000 2.295 342 V HA -0.242 3.865 4.120 -0.022 0.000 0.246 342 V C 2.330 178.469 176.094 0.074 0.000 1.049 342 V CA 1.617 63.909 62.300 -0.013 0.000 1.024 342 V CB -0.434 31.331 31.823 -0.097 0.000 0.648 342 V HN 0.335 nan 8.190 nan 0.000 0.447 343 Q N -0.028 119.852 119.800 0.133 0.000 2.119 343 Q HA -0.154 4.173 4.340 -0.022 0.000 0.201 343 Q C 1.998 178.187 176.000 0.316 0.000 0.972 343 Q CA 1.475 57.431 55.803 0.256 0.000 0.847 343 Q CB -0.787 28.178 28.738 0.378 0.000 0.903 343 Q HN 0.737 nan 8.270 nan 0.000 0.433 344 N N 0.614 119.462 118.700 0.245 0.000 2.223 344 N HA -0.116 4.611 4.740 -0.022 0.000 0.185 344 N C 1.731 177.343 175.510 0.170 0.000 1.016 344 N CA 0.835 54.019 53.050 0.222 0.000 0.863 344 N CB -0.013 38.548 38.487 0.123 0.000 0.983 344 N HN 0.247 nan 8.380 nan 0.000 0.429 345 A N 0.439 123.323 122.820 0.107 0.000 1.898 345 A HA -0.100 4.206 4.320 -0.022 0.000 0.216 345 A C 2.347 179.971 177.584 0.067 0.000 1.181 345 A CA 1.396 53.467 52.037 0.056 0.000 0.620 345 A CB -0.584 18.426 19.000 0.017 0.000 0.819 345 A HN 0.163 nan 8.150 nan 0.000 0.442 346 S N -1.393 114.355 115.700 0.081 0.000 2.368 346 S HA -0.152 4.305 4.470 -0.022 0.000 0.225 346 S C 1.833 176.427 174.600 -0.010 0.000 1.030 346 S CA 1.587 59.811 58.200 0.039 0.000 0.999 346 S CB -0.545 62.666 63.200 0.018 0.000 0.844 346 S HN 0.650 nan 8.310 nan 0.000 0.459 347 Y N 2.100 122.435 120.300 0.059 0.000 2.224 347 Y HA -0.112 4.425 4.550 -0.022 0.000 0.289 347 Y C 2.646 178.561 175.900 0.026 0.000 1.146 347 Y CA 1.047 59.165 58.100 0.029 0.000 1.182 347 Y CB -0.449 38.021 38.460 0.017 0.000 0.983 347 Y HN 0.326 nan 8.280 nan 0.000 0.524 348 Q N -0.819 119.081 119.800 0.168 0.000 2.084 348 Q HA -0.159 4.167 4.340 -0.022 0.000 0.202 348 Q C 2.359 178.406 176.000 0.078 0.000 0.978 348 Q CA 1.805 57.663 55.803 0.092 0.000 0.844 348 Q CB -0.365 28.397 28.738 0.039 0.000 0.898 348 Q HN 0.326 nan 8.270 nan 0.000 0.426 349 V N 0.910 120.859 119.914 0.057 0.000 2.358 349 V HA -0.262 3.845 4.120 -0.022 0.000 0.246 349 V C 2.272 178.437 176.094 0.118 0.000 1.047 349 V CA 1.770 64.105 62.300 0.060 0.000 1.035 349 V CB -0.943 30.879 31.823 -0.002 0.000 0.658 349 V HN 0.389 nan 8.190 nan 0.000 0.452 350 A N 0.141 123.017 122.820 0.092 0.000 1.883 350 A HA -0.161 4.145 4.320 -0.022 0.000 0.217 350 A C 2.430 180.043 177.584 0.049 0.000 1.186 350 A CA 2.231 54.309 52.037 0.068 0.000 0.624 350 A CB -0.876 18.137 19.000 0.021 0.000 0.822 350 A HN 0.578 nan 8.150 nan 0.000 0.444 351 A N -1.639 121.223 122.820 0.070 0.000 1.933 351 A HA -0.097 4.210 4.320 -0.022 0.000 0.218 351 A C 2.126 179.716 177.584 0.010 0.000 1.175 351 A CA 1.741 53.793 52.037 0.026 0.000 0.628 351 A CB -0.769 18.261 19.000 0.050 0.000 0.814 351 A HN 0.748 nan 8.150 nan 0.000 0.444 352 Y N 0.566 120.825 120.300 -0.069 0.000 2.089 352 Y HA -0.169 4.367 4.550 -0.022 0.000 0.282 352 Y C 1.975 177.805 175.900 -0.118 0.000 1.139 352 Y CA 1.868 59.913 58.100 -0.090 0.000 1.123 352 Y CB -0.543 37.865 38.460 -0.086 0.000 0.980 352 Y HN 0.206 nan 8.280 nan 0.000 0.493 353 L N -0.164 120.933 121.223 -0.210 0.000 2.042 353 L HA -0.256 4.071 4.340 -0.022 0.000 0.210 353 L C 2.776 179.457 176.870 -0.315 0.000 1.076 353 L CA 1.258 55.907 54.840 -0.319 0.000 0.749 353 L CB -1.077 40.914 42.059 -0.114 0.000 0.893 353 L HN 0.368 nan 8.230 nan 0.000 0.432 354 A N -0.044 122.636 122.820 -0.233 0.000 1.902 354 A HA -0.302 4.005 4.320 -0.022 0.000 0.217 354 A C 1.971 179.240 177.584 -0.525 0.000 1.181 354 A CA 2.260 54.087 52.037 -0.351 0.000 0.623 354 A CB -0.645 18.152 19.000 -0.339 0.000 0.818 354 A HN 0.467 nan 8.150 nan 0.000 0.443 355 D N -0.964 119.201 120.400 -0.391 0.000 2.097 355 D HA -0.126 4.501 4.640 -0.022 0.000 0.197 355 D C 1.931 178.042 176.300 -0.315 0.000 0.984 355 D CA 1.355 55.154 54.000 -0.335 0.000 0.826 355 D CB -0.036 40.629 40.800 -0.226 0.000 0.973 355 D HN 0.333 nan 8.370 nan 0.000 0.460 356 E N 0.122 120.074 120.200 -0.413 0.000 2.072 356 E HA -0.090 4.246 4.350 -0.022 0.000 0.191 356 E C 2.436 178.859 176.600 -0.295 0.000 0.985 356 E CA 0.477 56.645 56.400 -0.387 0.000 0.801 356 E CB -0.206 29.130 29.700 -0.607 0.000 0.750 356 E HN 0.500 nan 8.360 nan 0.000 0.452 357 I N 1.043 121.402 120.570 -0.351 0.000 2.394 357 I HA -0.211 3.946 4.170 -0.022 0.000 0.251 357 I C 2.386 178.496 176.117 -0.011 0.000 1.136 357 I CA 0.841 61.930 61.300 -0.351 0.000 1.425 357 I CB -0.321 37.308 38.000 -0.618 0.000 1.079 357 I HN -0.022 nan 8.210 nan 0.000 0.425 358 A N 1.010 123.869 122.820 0.065 0.000 1.978 358 A HA -0.216 4.091 4.320 -0.022 0.000 0.220 358 A C 2.196 179.839 177.584 0.098 0.000 1.170 358 A CA 1.514 53.690 52.037 0.232 0.000 0.636 358 A CB -0.426 18.570 19.000 -0.007 0.000 0.810 358 A HN 0.365 nan 8.150 nan 0.000 0.448 359 K N -0.893 119.509 120.400 0.003 0.000 2.439 359 K HA 0.048 4.354 4.320 -0.022 0.000 0.197 359 K C 0.628 177.239 176.600 0.018 0.000 1.041 359 K CA 0.424 56.706 56.287 -0.010 0.000 0.970 359 K CB -0.045 32.430 32.500 -0.041 0.000 0.773 359 K HN 0.294 nan 8.250 nan 0.000 0.479 360 L N -0.710 120.558 121.223 0.075 0.000 2.585 360 L HA 0.219 4.546 4.340 -0.022 0.000 0.226 360 L C 0.808 177.721 176.870 0.071 0.000 1.113 360 L CA 0.257 55.179 54.840 0.137 0.000 0.876 360 L CB 0.539 42.768 42.059 0.283 0.000 1.072 360 L HN 0.125 nan 8.230 nan 0.000 0.468 361 G N -1.225 107.461 108.800 -0.190 0.000 2.506 361 G HA2 0.419 4.365 3.960 -0.022 0.000 0.292 361 G HA3 0.419 4.365 3.960 -0.022 0.000 0.292 361 G C -2.893 171.526 174.900 -0.802 0.000 1.425 361 G CA -0.481 44.231 45.100 -0.648 0.000 0.788 361 G HN -0.274 nan 8.290 nan 0.000 0.490 362 P HA 0.290 nan 4.420 nan 0.000 0.237 362 P C -1.314 175.832 177.300 -0.258 0.000 1.788 362 P CA 0.018 62.920 63.100 -0.330 0.000 1.061 362 P CB -0.481 31.093 31.700 -0.210 0.000 1.967 363 Y N -0.180 120.135 120.300 0.025 0.000 2.528 363 Y HA 0.542 5.079 4.550 -0.022 0.000 0.335 363 Y C 0.856 176.749 175.900 -0.012 0.000 1.093 363 Y CA -1.578 56.503 58.100 -0.033 0.000 1.134 363 Y CB 1.583 39.901 38.460 -0.237 0.000 1.253 363 Y HN 0.186 nan 8.280 nan 0.000 0.478 364 E N 1.656 121.935 120.200 0.131 0.000 2.216 364 E HA 0.455 4.791 4.350 -0.022 0.000 0.260 364 E C -1.837 174.807 176.600 0.072 0.000 0.880 364 E CA -0.529 55.957 56.400 0.144 0.000 0.765 364 E CB 0.725 30.488 29.700 0.105 0.000 1.174 364 E HN 0.419 nan 8.360 nan 0.000 0.417 365 F N 4.155 124.183 119.950 0.130 0.000 2.384 365 F HA 0.313 4.826 4.527 -0.023 0.000 0.338 365 F C 1.136 176.994 175.800 0.095 0.000 1.103 365 F CA -0.310 57.767 58.000 0.128 0.000 1.157 365 F CB 0.777 39.814 39.000 0.061 0.000 1.167 365 F HN 0.558 nan 8.300 nan 0.000 0.529 366 I N 0.447 121.160 120.570 0.239 0.000 3.172 366 I HA 0.065 4.222 4.170 -0.022 0.000 0.278 366 I C 0.161 176.370 176.117 0.154 0.000 1.174 366 I CA 0.641 62.037 61.300 0.160 0.000 1.445 366 I CB 0.616 38.677 38.000 0.103 0.000 1.175 366 I HN 0.460 nan 8.210 nan 0.000 0.447 367 C N 1.023 120.435 119.300 0.187 0.000 2.481 367 C HA 0.467 4.914 4.460 -0.022 0.000 0.324 367 C C 0.959 176.050 174.990 0.169 0.000 1.170 367 C CA -0.263 58.830 59.018 0.126 0.000 1.361 367 C CB 0.760 28.543 27.740 0.072 0.000 1.977 367 C HN 0.483 nan 8.230 nan 0.000 0.459 368 T N 0.412 115.014 114.554 0.079 0.000 3.296 368 T HA 0.407 4.744 4.350 -0.022 0.000 0.285 368 T C 1.052 175.758 174.700 0.009 0.000 1.014 368 T CA 0.677 62.782 62.100 0.007 0.000 0.920 368 T CB -0.023 68.779 68.868 -0.109 0.000 1.143 368 T HN 2.165 nan 8.240 nan 0.000 0.522 369 G N 2.405 111.232 108.800 0.045 0.000 2.221 369 G HA2 -0.265 3.681 3.960 -0.022 0.000 0.265 369 G HA3 -0.265 3.681 3.960 -0.022 0.000 0.265 369 G C -0.061 174.964 174.900 0.208 0.000 1.041 369 G CA -0.451 44.716 45.100 0.112 0.000 0.807 369 G HN 0.690 nan 8.290 nan 0.000 0.502 370 R N 0.215 120.769 120.500 0.090 0.000 2.234 370 R HA 0.264 4.591 4.340 -0.022 0.000 0.324 370 R C -1.052 175.208 176.300 -0.066 0.000 1.054 370 R CA -1.389 54.717 56.100 0.010 0.000 0.912 370 R CB 1.431 31.726 30.300 -0.008 0.000 1.030 370 R HN 0.132 nan 8.270 nan 0.000 0.455 371 P HA -0.180 nan 4.420 nan 0.000 0.222 371 P C 0.180 177.407 177.300 -0.121 0.000 1.147 371 P CA 1.297 64.045 63.100 -0.587 0.000 0.790 371 P CB 0.257 31.426 31.700 -0.885 0.000 0.780 372 D N -0.756 119.628 120.400 -0.026 0.000 2.349 372 D HA -0.069 4.558 4.640 -0.022 0.000 0.215 372 D C 1.416 177.879 176.300 0.273 0.000 1.016 372 D CA 0.543 54.621 54.000 0.130 0.000 0.870 372 D CB -0.502 40.339 40.800 0.068 0.000 0.917 372 D HN 0.268 nan 8.370 nan 0.000 0.524 373 E N -0.487 119.788 120.200 0.125 0.000 2.434 373 E HA 0.390 4.727 4.350 -0.022 0.000 0.207 373 E C 0.994 177.430 176.600 -0.274 0.000 0.929 373 E CA 0.277 56.746 56.400 0.115 0.000 1.001 373 E CB 1.201 30.929 29.700 0.047 0.000 1.016 373 E HN 0.298 nan 8.360 nan 0.000 0.502 374 G N 1.410 109.832 108.800 -0.629 0.000 2.435 374 G HA2 0.261 4.208 3.960 -0.022 0.000 0.228 374 G HA3 0.261 4.208 3.960 -0.022 0.000 0.228 374 G C -1.116 173.212 174.900 -0.953 0.000 1.198 374 G CA -0.569 43.693 45.100 -1.397 0.000 0.948 374 G HN 0.095 nan 8.290 nan 0.000 0.487 375 I N -1.240 118.924 120.570 -0.677 0.000 3.223 375 I HA 0.697 4.853 4.170 -0.022 0.000 0.317 375 I C -2.474 173.389 176.117 -0.424 0.000 1.050 375 I CA -2.531 58.467 61.300 -0.504 0.000 1.069 375 I CB 1.915 39.608 38.000 -0.511 0.000 1.406 375 I HN 0.101 nan 8.210 nan 0.000 0.596 376 P HA 0.361 nan 4.420 nan 0.000 0.247 376 P C -1.118 176.043 177.300 -0.231 0.000 1.756 376 P CA 0.080 62.821 63.100 -0.598 0.000 1.117 376 P CB 0.340 31.589 31.700 -0.752 0.000 1.869 377 A N 2.036 124.770 122.820 -0.143 0.000 2.594 377 A HA 0.703 5.009 4.320 -0.022 0.000 0.291 377 A C -1.307 176.283 177.584 0.010 0.000 1.105 377 A CA -0.620 51.372 52.037 -0.074 0.000 0.694 377 A CB 1.483 20.421 19.000 -0.103 0.000 1.291 377 A HN 0.100 nan 8.150 nan 0.000 0.410 378 V N 0.312 120.263 119.914 0.062 0.000 2.407 378 V HA 0.533 4.640 4.120 -0.022 0.000 0.291 378 V C -0.652 175.568 176.094 0.210 0.000 1.018 378 V CA -0.503 61.901 62.300 0.173 0.000 0.842 378 V CB 0.935 32.868 31.823 0.183 0.000 0.996 378 V HN 1.066 nan 8.190 nan 0.000 0.426 379 C N 7.934 127.382 119.300 0.246 0.000 2.431 379 C HA 0.954 5.400 4.460 -0.022 0.000 0.321 379 C C -0.820 174.251 174.990 0.134 0.000 1.202 379 C CA -0.673 58.406 59.018 0.102 0.000 1.398 379 C CB 0.153 27.929 27.740 0.060 0.000 2.047 379 C HN 0.863 nan 8.230 nan 0.000 0.465 380 F N 3.805 123.577 119.950 -0.297 0.000 2.711 380 F HA 0.825 5.338 4.527 -0.023 0.000 0.313 380 F C -1.068 174.505 175.800 -0.378 0.000 1.141 380 F CA -1.013 56.707 58.000 -0.468 0.000 0.941 380 F CB 0.985 39.322 39.000 -1.105 0.000 1.349 380 F HN 0.659 nan 8.300 nan 0.000 0.464 381 K N 1.005 121.301 120.400 -0.174 0.000 2.466 381 K HA 0.741 5.048 4.320 -0.022 0.000 0.260 381 K C -1.740 174.900 176.600 0.067 0.000 1.011 381 K CA -1.035 55.154 56.287 -0.163 0.000 0.871 381 K CB 2.376 34.797 32.500 -0.133 0.000 1.404 381 K HN 0.820 nan 8.250 nan 0.000 0.450 382 L N 1.982 123.244 121.223 0.065 0.000 2.397 382 L HA 0.236 4.563 4.340 -0.022 0.000 0.271 382 L C 0.209 177.109 176.870 0.051 0.000 1.148 382 L CA -0.590 54.329 54.840 0.132 0.000 0.825 382 L CB 0.553 42.630 42.059 0.031 0.000 1.117 382 L HN 0.557 nan 8.230 nan 0.000 0.456 383 K N 1.947 122.373 120.400 0.043 0.000 2.485 383 K HA 0.020 4.327 4.320 -0.022 0.000 0.277 383 K C -0.614 175.984 176.600 -0.004 0.000 0.990 383 K CA -0.500 55.799 56.287 0.020 0.000 0.994 383 K CB 0.239 32.744 32.500 0.009 0.000 0.906 383 K HN 0.427 nan 8.250 nan 0.000 0.488 384 D N 1.360 121.759 120.400 -0.001 0.000 2.531 384 D HA -0.002 4.624 4.640 -0.022 0.000 0.239 384 D C 1.346 177.637 176.300 -0.015 0.000 1.144 384 D CA 1.361 55.356 54.000 -0.009 0.000 0.869 384 D CB 0.828 41.626 40.800 -0.003 0.000 1.160 384 D HN 0.827 nan 8.370 nan 0.000 0.484 385 G N 2.306 111.093 108.800 -0.022 0.000 2.241 385 G HA2 -0.250 3.697 3.960 -0.022 0.000 0.244 385 G HA3 -0.250 3.697 3.960 -0.022 0.000 0.244 385 G C 0.244 175.122 174.900 -0.036 0.000 0.998 385 G CA -0.199 44.887 45.100 -0.025 0.000 0.621 385 G HN 0.492 nan 8.290 nan 0.000 0.519 386 E N 1.145 121.317 120.200 -0.046 0.000 2.283 386 E HA 0.467 4.804 4.350 -0.022 0.000 0.278 386 E C -1.029 175.513 176.600 -0.096 0.000 1.027 386 E CA -0.316 56.043 56.400 -0.068 0.000 0.843 386 E CB 1.653 31.307 29.700 -0.077 0.000 1.062 386 E HN 0.269 nan 8.360 nan 0.000 0.401 387 D N 3.692 124.028 120.400 -0.106 0.000 2.420 387 D HA 0.192 4.819 4.640 -0.022 0.000 0.255 387 D C -1.671 174.528 176.300 -0.169 0.000 1.185 387 D CA -1.734 52.186 54.000 -0.134 0.000 0.904 387 D CB 1.013 41.762 40.800 -0.085 0.000 1.102 387 D HN 0.122 nan 8.370 nan 0.000 0.534 388 P HA 0.208 nan 4.420 nan 0.000 0.245 388 P C 0.749 177.927 177.300 -0.205 0.000 1.212 388 P CA 0.370 63.292 63.100 -0.295 0.000 0.774 388 P CB 0.454 31.851 31.700 -0.504 0.000 0.999 389 G N -0.216 108.469 108.800 -0.192 0.000 2.134 389 G HA2 -0.164 3.783 3.960 -0.022 0.000 0.209 389 G HA3 -0.164 3.783 3.960 -0.022 0.000 0.209 389 G C -0.243 174.718 174.900 0.101 0.000 0.993 389 G CA -0.048 45.045 45.100 -0.013 0.000 0.669 389 G HN 0.589 nan 8.290 nan 0.000 0.519 390 Y N -2.158 118.164 120.300 0.037 0.000 2.702 390 Y HA 0.716 5.253 4.550 -0.022 0.000 0.336 390 Y C -0.213 175.715 175.900 0.048 0.000 1.203 390 Y CA -0.815 57.314 58.100 0.049 0.000 1.072 390 Y CB 0.302 38.793 38.460 0.052 0.000 1.327 390 Y HN 0.795 nan 8.280 nan 0.000 0.456 391 T N -0.970 113.741 114.554 0.263 0.000 2.948 391 T HA 0.495 4.831 4.350 -0.022 0.000 0.285 391 T C 0.535 175.369 174.700 0.223 0.000 1.019 391 T CA -0.965 61.225 62.100 0.149 0.000 1.013 391 T CB 1.354 70.315 68.868 0.155 0.000 1.117 391 T HN 0.851 nan 8.240 nan 0.000 0.533 392 L N -0.265 120.948 121.223 -0.016 0.000 2.275 392 L HA -0.004 4.323 4.340 -0.022 0.000 0.215 392 L C 2.134 178.936 176.870 -0.114 0.000 1.119 392 L CA 1.013 55.789 54.840 -0.107 0.000 0.790 392 L CB -0.642 41.208 42.059 -0.348 0.000 0.919 392 L HN 0.685 nan 8.230 nan 0.000 0.443 393 Y N 0.140 120.452 120.300 0.020 0.000 2.200 393 Y HA -0.215 4.321 4.550 -0.023 0.000 0.290 393 Y C 2.437 178.350 175.900 0.022 0.000 1.137 393 Y CA 0.887 58.996 58.100 0.015 0.000 1.163 393 Y CB -0.536 37.937 38.460 0.022 0.000 0.988 393 Y HN 0.200 nan 8.280 nan 0.000 0.518 394 D N -0.192 120.335 120.400 0.213 0.000 2.097 394 D HA -0.160 4.467 4.640 -0.022 0.000 0.195 394 D C 2.235 178.557 176.300 0.037 0.000 0.989 394 D CA 1.008 55.087 54.000 0.132 0.000 0.827 394 D CB -0.610 40.291 40.800 0.169 0.000 0.966 394 D HN 0.217 nan 8.370 nan 0.000 0.456 395 L N 0.770 121.985 121.223 -0.014 0.000 2.046 395 L HA -0.146 4.180 4.340 -0.022 0.000 0.208 395 L C 2.321 179.133 176.870 -0.097 0.000 1.077 395 L CA 1.604 56.350 54.840 -0.157 0.000 0.747 395 L CB -0.902 41.016 42.059 -0.235 0.000 0.896 395 L HN -0.066 nan 8.230 nan 0.000 0.432 396 S N -0.979 114.706 115.700 -0.026 0.000 2.370 396 S HA -0.283 4.174 4.470 -0.022 0.000 0.226 396 S C 2.087 176.705 174.600 0.031 0.000 1.033 396 S CA 1.634 59.842 58.200 0.014 0.000 1.011 396 S CB -0.424 62.810 63.200 0.057 0.000 0.852 396 S HN 0.657 nan 8.310 nan 0.000 0.457 397 E N -0.058 120.162 120.200 0.035 0.000 2.106 397 E HA -0.154 4.183 4.350 -0.022 0.000 0.192 397 E C 2.269 178.859 176.600 -0.016 0.000 0.984 397 E CA 0.741 57.154 56.400 0.021 0.000 0.806 397 E CB -0.025 29.692 29.700 0.028 0.000 0.750 397 E HN 0.291 nan 8.360 nan 0.000 0.458 398 R N 0.393 120.865 120.500 -0.047 0.000 2.081 398 R HA -0.087 4.240 4.340 -0.022 0.000 0.235 398 R C 2.518 178.791 176.300 -0.045 0.000 1.131 398 R CA 0.832 56.874 56.100 -0.097 0.000 0.960 398 R CB -0.931 29.288 30.300 -0.136 0.000 0.856 398 R HN 0.332 nan 8.270 nan 0.000 0.436 399 L N 0.354 121.577 121.223 -0.001 0.000 2.131 399 L HA -0.123 4.203 4.340 -0.022 0.000 0.210 399 L C 2.515 179.493 176.870 0.180 0.000 1.092 399 L CA 1.031 55.942 54.840 0.118 0.000 0.759 399 L CB -0.339 41.778 42.059 0.096 0.000 0.903 399 L HN 0.032 nan 8.230 nan 0.000 0.435 400 R N 0.694 121.249 120.500 0.092 0.000 2.189 400 R HA -0.085 4.241 4.340 -0.022 0.000 0.223 400 R C 1.947 178.253 176.300 0.011 0.000 1.092 400 R CA 1.162 57.301 56.100 0.064 0.000 0.989 400 R CB -0.527 29.798 30.300 0.041 0.000 0.876 400 R HN 0.317 nan 8.270 nan 0.000 0.457 401 L N -0.227 120.990 121.223 -0.010 0.000 2.456 401 L HA -0.014 4.313 4.340 -0.022 0.000 0.224 401 L C 1.580 178.419 176.870 -0.050 0.000 1.148 401 L CA 0.751 55.563 54.840 -0.048 0.000 0.825 401 L CB -0.128 41.877 42.059 -0.090 0.000 0.937 401 L HN 0.048 nan 8.230 nan 0.000 0.450 402 R N -0.380 120.105 120.500 -0.025 0.000 2.432 402 R HA 0.230 4.556 4.340 -0.022 0.000 0.260 402 R C 1.172 177.298 176.300 -0.289 0.000 0.935 402 R CA 0.715 56.762 56.100 -0.088 0.000 1.080 402 R CB 0.896 31.226 30.300 0.051 0.000 1.155 402 R HN 0.356 nan 8.270 nan 0.000 0.531 403 G N 0.382 109.057 108.800 -0.208 0.000 2.213 403 G HA2 -0.229 3.718 3.960 -0.022 0.000 0.226 403 G HA3 -0.229 3.718 3.960 -0.022 0.000 0.226 403 G C -0.270 174.495 174.900 -0.226 0.000 0.992 403 G CA -0.271 44.672 45.100 -0.261 0.000 0.632 403 G HN 0.281 nan 8.290 nan 0.000 0.511 404 W N 1.605 122.894 121.300 -0.018 0.000 2.238 404 W HA 0.625 5.273 4.660 -0.021 0.000 0.321 404 W C 0.781 177.285 176.519 -0.025 0.000 1.293 404 W CA -0.494 56.831 57.345 -0.033 0.000 1.204 404 W CB 0.602 30.039 29.460 -0.039 0.000 1.167 404 W HN 0.070 nan 8.180 nan 0.000 0.553 405 Q N 2.450 122.391 119.800 0.236 0.000 2.425 405 Q HA 0.377 4.704 4.340 -0.022 0.000 0.254 405 Q C -1.042 175.024 176.000 0.110 0.000 1.032 405 Q CA -0.562 55.321 55.803 0.134 0.000 0.798 405 Q CB 1.638 30.429 28.738 0.087 0.000 1.210 405 Q HN 0.257 nan 8.270 nan 0.000 0.491 406 V N 4.999 124.972 119.914 0.098 0.000 2.349 406 V HA 0.332 4.438 4.120 -0.022 0.000 0.284 406 V C -2.048 174.089 176.094 0.072 0.000 1.014 406 V CA -1.798 60.535 62.300 0.055 0.000 0.826 406 V CB 1.280 33.118 31.823 0.025 0.000 1.009 406 V HN 0.613 nan 8.190 nan 0.000 0.431 407 P HA 0.394 nan 4.420 nan 0.000 0.276 407 P C -0.710 176.681 177.300 0.151 0.000 1.230 407 P CA -0.008 63.216 63.100 0.206 0.000 0.776 407 P CB 1.659 33.544 31.700 0.307 0.000 0.888 408 A N 4.104 127.012 122.820 0.146 0.000 2.330 408 A HA 0.828 5.135 4.320 -0.022 0.000 0.313 408 A C -0.755 176.901 177.584 0.120 0.000 1.124 408 A CA -0.524 51.436 52.037 -0.128 0.000 0.774 408 A CB 0.542 19.422 19.000 -0.200 0.000 1.198 408 A HN 0.559 nan 8.150 nan 0.000 0.465 409 F N -0.548 119.371 119.950 -0.053 0.000 2.741 409 F HA 0.785 5.298 4.527 -0.023 0.000 0.313 409 F C -0.055 175.755 175.800 0.016 0.000 1.153 409 F CA -0.574 57.476 58.000 0.084 0.000 0.931 409 F CB 1.013 40.074 39.000 0.103 0.000 1.335 409 F HN 0.515 nan 8.300 nan 0.000 0.460 410 T N 0.269 115.006 114.554 0.305 0.000 2.907 410 T HA 0.710 5.046 4.350 -0.022 0.000 0.284 410 T C -0.215 174.614 174.700 0.216 0.000 1.004 410 T CA -0.755 61.436 62.100 0.152 0.000 1.063 410 T CB 1.274 70.225 68.868 0.138 0.000 0.992 410 T HN 0.751 nan 8.240 nan 0.000 0.483 411 L N 1.417 122.698 121.223 0.097 0.000 2.475 411 L HA 0.605 4.932 4.340 -0.022 0.000 0.253 411 L C 1.412 178.272 176.870 -0.016 0.000 1.198 411 L CA -0.739 54.139 54.840 0.064 0.000 0.814 411 L CB 0.204 42.283 42.059 0.032 0.000 1.134 411 L HN 0.975 nan 8.230 nan 0.000 0.478 412 G N -1.461 107.274 108.800 -0.108 0.000 2.702 412 G HA2 0.537 4.484 3.960 -0.022 0.000 0.254 412 G HA3 0.537 4.484 3.960 -0.022 0.000 0.254 412 G C 0.330 175.191 174.900 -0.066 0.000 1.380 412 G CA -0.077 44.961 45.100 -0.103 0.000 1.042 412 G HN 0.968 nan 8.290 nan 0.000 0.557 413 G N -0.129 108.640 108.800 -0.052 0.000 2.629 413 G HA2 -0.307 3.639 3.960 -0.022 0.000 0.313 413 G HA3 -0.307 3.639 3.960 -0.022 0.000 0.313 413 G C 0.811 175.695 174.900 -0.027 0.000 1.217 413 G CA 1.080 46.159 45.100 -0.035 0.000 0.994 413 G HN 0.743 nan 8.290 nan 0.000 0.549 414 E N 1.349 121.532 120.200 -0.028 0.000 2.463 414 E HA 0.568 4.905 4.350 -0.022 0.000 0.193 414 E C 1.645 178.233 176.600 -0.020 0.000 1.041 414 E CA 0.933 57.319 56.400 -0.023 0.000 0.879 414 E CB 0.410 30.094 29.700 -0.027 0.000 0.997 414 E HN 0.925 nan 8.360 nan 0.000 0.478 415 A N 0.060 122.868 122.820 -0.020 0.000 2.594 415 A HA 0.090 4.397 4.320 -0.022 0.000 0.287 415 A C 1.657 179.236 177.584 -0.008 0.000 1.227 415 A CA 0.125 52.154 52.037 -0.013 0.000 0.952 415 A CB -0.548 18.446 19.000 -0.011 0.000 1.161 415 A HN 0.217 nan 8.150 nan 0.000 0.524 416 T N -1.407 113.144 114.554 -0.005 0.000 3.025 416 T HA -0.162 4.174 4.350 -0.022 0.000 0.270 416 T C 1.020 175.729 174.700 0.015 0.000 1.126 416 T CA 1.428 63.532 62.100 0.007 0.000 1.105 416 T CB -0.421 68.450 68.868 0.005 0.000 0.884 416 T HN 0.555 nan 8.240 nan 0.000 0.522 417 D N 0.710 121.113 120.400 0.005 0.000 2.349 417 D HA 0.101 4.727 4.640 -0.022 0.000 0.215 417 D C 0.614 176.910 176.300 -0.006 0.000 1.016 417 D CA -0.205 53.799 54.000 0.006 0.000 0.870 417 D CB -0.333 40.468 40.800 0.001 0.000 0.917 417 D HN 0.469 nan 8.370 nan 0.000 0.524 418 I N 1.244 121.803 120.570 -0.018 0.000 2.342 418 I HA 0.172 4.328 4.170 -0.022 0.000 0.291 418 I C -0.388 175.677 176.117 -0.087 0.000 1.010 418 I CA -0.877 60.394 61.300 -0.048 0.000 1.308 418 I CB 2.057 40.031 38.000 -0.043 0.000 1.400 418 I HN -0.300 nan 8.210 nan 0.000 0.488 419 V N 7.347 127.170 119.914 -0.152 0.000 2.384 419 V HA 0.416 4.523 4.120 -0.022 0.000 0.287 419 V C 0.074 175.927 176.094 -0.403 0.000 1.020 419 V CA -0.587 61.544 62.300 -0.281 0.000 0.850 419 V CB 1.713 33.319 31.823 -0.362 0.000 0.987 419 V HN 0.561 nan 8.190 nan 0.000 0.436 420 V N 2.957 122.530 119.914 -0.568 0.000 3.046 420 V HA 0.779 4.886 4.120 -0.022 0.000 0.316 420 V C -0.533 175.023 176.094 -0.896 0.000 1.104 420 V CA -0.959 60.928 62.300 -0.688 0.000 1.006 420 V CB 2.107 33.577 31.823 -0.589 0.000 1.058 420 V HN 0.876 nan 8.190 nan 0.000 0.440 421 M N 3.139 122.177 119.600 -0.936 0.000 2.393 421 M HA 0.656 5.122 4.480 -0.022 0.000 0.316 421 M C -0.809 175.134 176.300 -0.595 0.000 1.087 421 M CA -0.651 54.170 55.300 -0.800 0.000 0.937 421 M CB 1.718 33.737 32.600 -0.969 0.000 1.668 421 M HN 0.959 nan 8.290 nan 0.000 0.438 422 R N 5.303 125.656 120.500 -0.245 0.000 2.561 422 R HA 0.667 4.994 4.340 -0.022 0.000 0.297 422 R C -2.016 174.286 176.300 0.003 0.000 0.969 422 R CA -0.489 55.588 56.100 -0.040 0.000 0.879 422 R CB 1.403 31.802 30.300 0.166 0.000 1.178 422 R HN 0.844 nan 8.270 nan 0.000 0.445 423 I N 5.180 125.752 120.570 0.002 0.000 2.389 423 I HA 0.312 4.468 4.170 -0.022 0.000 0.288 423 I C -0.267 175.794 176.117 -0.093 0.000 0.999 423 I CA -0.878 60.395 61.300 -0.045 0.000 1.129 423 I CB 1.868 39.859 38.000 -0.015 0.000 1.288 423 I HN 0.398 nan 8.210 nan 0.000 0.444 424 M N 5.283 124.777 119.600 -0.178 0.000 2.144 424 M HA 0.262 4.728 4.480 -0.022 0.000 0.356 424 M C -0.687 175.489 176.300 -0.206 0.000 1.217 424 M CA -0.428 54.731 55.300 -0.235 0.000 1.087 424 M CB 0.909 33.296 32.600 -0.354 0.000 1.609 424 M HN 0.543 nan 8.290 nan 0.000 0.467 425 C N 4.976 124.240 119.300 -0.060 0.000 2.185 425 C HA 0.454 4.900 4.460 -0.022 0.000 0.357 425 C C 0.932 176.004 174.990 0.137 0.000 1.053 425 C CA -0.933 58.160 59.018 0.125 0.000 1.552 425 C CB -0.906 26.956 27.740 0.203 0.000 1.679 425 C HN 0.789 nan 8.230 nan 0.000 0.453 426 R N 0.848 121.393 120.500 0.075 0.000 2.531 426 R HA 0.457 4.783 4.340 -0.022 0.000 0.260 426 R C 0.591 176.972 176.300 0.135 0.000 1.144 426 R CA -0.767 55.363 56.100 0.050 0.000 1.171 426 R CB 0.752 31.006 30.300 -0.077 0.000 1.199 426 R HN 0.601 nan 8.270 nan 0.000 0.594 427 R N 0.169 120.727 120.500 0.097 0.000 2.570 427 R HA 0.052 4.378 4.340 -0.022 0.000 0.277 427 R C 0.306 176.657 176.300 0.086 0.000 1.039 427 R CA 1.346 57.500 56.100 0.089 0.000 1.065 427 R CB 0.108 30.465 30.300 0.095 0.000 0.964 427 R HN 0.885 nan 8.270 nan 0.000 0.428 428 G N 3.402 112.196 108.800 -0.011 0.000 2.176 428 G HA2 -0.260 3.686 3.960 -0.022 0.000 0.232 428 G HA3 -0.260 3.686 3.960 -0.022 0.000 0.232 428 G C -0.350 174.640 174.900 0.149 0.000 0.986 428 G CA 0.033 45.072 45.100 -0.101 0.000 0.643 428 G HN 0.580 nan 8.290 nan 0.000 0.522 429 F N 3.977 123.965 119.950 0.063 0.000 2.434 429 F HA 0.452 4.965 4.527 -0.024 0.000 0.316 429 F C 0.835 176.714 175.800 0.131 0.000 1.222 429 F CA -1.788 56.337 58.000 0.208 0.000 1.207 429 F CB -0.044 39.046 39.000 0.151 0.000 1.466 429 F HN 0.322 nan 8.300 nan 0.000 0.545 430 E N 1.735 121.922 120.200 -0.022 0.000 2.422 430 E HA -0.091 4.246 4.350 -0.022 0.000 0.260 430 E C 1.223 177.684 176.600 -0.232 0.000 1.108 430 E CA -0.288 56.034 56.400 -0.129 0.000 0.943 430 E CB 0.710 30.335 29.700 -0.124 0.000 0.961 430 E HN 0.575 nan 8.360 nan 0.000 0.443 431 M N 1.683 121.154 119.600 -0.216 0.000 2.089 431 M HA -0.254 4.213 4.480 -0.022 0.000 0.257 431 M C 1.563 177.737 176.300 -0.210 0.000 1.071 431 M CA 2.645 57.786 55.300 -0.264 0.000 1.096 431 M CB -0.753 31.684 32.600 -0.272 0.000 1.330 431 M HN 0.800 nan 8.290 nan 0.000 0.403 432 D N -1.278 119.048 120.400 -0.123 0.000 2.144 432 D HA -0.208 4.419 4.640 -0.022 0.000 0.199 432 D C 1.726 178.070 176.300 0.075 0.000 0.984 432 D CA 1.180 55.157 54.000 -0.039 0.000 0.834 432 D CB -0.180 40.604 40.800 -0.026 0.000 0.955 432 D HN 0.408 nan 8.370 nan 0.000 0.465 433 F N 0.936 120.799 119.950 -0.144 0.000 2.163 433 F HA 0.141 4.657 4.527 -0.019 0.000 0.297 433 F C 2.190 177.927 175.800 -0.105 0.000 1.094 433 F CA 1.133 59.107 58.000 -0.042 0.000 1.290 433 F CB -0.852 38.139 39.000 -0.016 0.000 1.017 433 F HN 0.031 nan 8.300 nan 0.000 0.483 434 A N -0.449 122.095 122.820 -0.460 0.000 2.015 434 A HA -0.166 4.140 4.320 -0.022 0.000 0.219 434 A C 2.244 179.736 177.584 -0.152 0.000 1.163 434 A CA 1.489 53.180 52.037 -0.577 0.000 0.646 434 A CB -0.762 17.803 19.000 -0.725 0.000 0.806 434 A HN 0.410 nan 8.150 nan 0.000 0.448 435 E N 0.433 120.611 120.200 -0.037 0.000 2.150 435 E HA -0.132 4.205 4.350 -0.022 0.000 0.193 435 E C 1.886 178.522 176.600 0.060 0.000 0.985 435 E CA 0.889 57.334 56.400 0.075 0.000 0.814 435 E CB -0.230 29.501 29.700 0.051 0.000 0.752 435 E HN 0.667 nan 8.360 nan 0.000 0.466 436 L N 0.483 121.759 121.223 0.088 0.000 2.093 436 L HA -0.187 4.140 4.340 -0.022 0.000 0.208 436 L C 2.764 179.714 176.870 0.134 0.000 1.085 436 L CA 0.658 55.604 54.840 0.176 0.000 0.755 436 L CB -0.476 41.778 42.059 0.326 0.000 0.904 436 L HN 0.200 nan 8.230 nan 0.000 0.435 437 L N -0.100 121.055 121.223 -0.114 0.000 2.046 437 L HA -0.214 4.112 4.340 -0.022 0.000 0.208 437 L C 2.325 179.064 176.870 -0.219 0.000 1.077 437 L CA 1.581 56.102 54.840 -0.532 0.000 0.747 437 L CB -0.507 41.029 42.059 -0.871 0.000 0.896 437 L HN 0.103 nan 8.230 nan 0.000 0.432 438 L N -0.067 121.086 121.223 -0.116 0.000 2.017 438 L HA -0.206 4.120 4.340 -0.022 0.000 0.208 438 L C 2.415 179.308 176.870 0.038 0.000 1.073 438 L CA 1.876 56.676 54.840 -0.066 0.000 0.745 438 L CB -0.802 41.205 42.059 -0.086 0.000 0.894 438 L HN 0.437 nan 8.230 nan 0.000 0.432 439 E N -0.659 119.575 120.200 0.056 0.000 2.118 439 E HA -0.241 4.096 4.350 -0.022 0.000 0.195 439 E C 1.687 178.349 176.600 0.103 0.000 0.992 439 E CA 1.384 57.834 56.400 0.084 0.000 0.804 439 E CB -0.219 29.537 29.700 0.094 0.000 0.741 439 E HN 0.568 nan 8.360 nan 0.000 0.458 440 D N -0.213 120.258 120.400 0.118 0.000 2.183 440 D HA -0.129 4.498 4.640 -0.022 0.000 0.203 440 D C 1.584 177.937 176.300 0.088 0.000 0.969 440 D CA 0.694 54.772 54.000 0.130 0.000 0.842 440 D CB -0.226 40.719 40.800 0.241 0.000 0.957 440 D HN 0.197 nan 8.370 nan 0.000 0.484 441 Y N 1.761 122.030 120.300 -0.052 0.000 2.200 441 Y HA -0.135 4.401 4.550 -0.023 0.000 0.290 441 Y C 2.013 177.897 175.900 -0.026 0.000 1.137 441 Y CA 1.503 59.568 58.100 -0.059 0.000 1.163 441 Y CB 0.144 38.551 38.460 -0.089 0.000 0.988 441 Y HN -0.176 nan 8.280 nan 0.000 0.518 442 K N -0.328 120.204 120.400 0.220 0.000 2.057 442 K HA -0.146 4.160 4.320 -0.022 0.000 0.207 442 K C 2.312 178.954 176.600 0.070 0.000 1.049 442 K CA 1.130 57.505 56.287 0.145 0.000 0.931 442 K CB -0.355 32.212 32.500 0.112 0.000 0.714 442 K HN 0.367 nan 8.250 nan 0.000 0.440 443 A N 1.034 123.891 122.820 0.061 0.000 1.898 443 A HA -0.138 4.169 4.320 -0.022 0.000 0.216 443 A C 2.212 179.814 177.584 0.031 0.000 1.181 443 A CA 1.738 53.807 52.037 0.054 0.000 0.620 443 A CB -0.500 18.533 19.000 0.055 0.000 0.819 443 A HN 0.162 nan 8.150 nan 0.000 0.442 444 S N 0.005 115.683 115.700 -0.038 0.000 2.368 444 S HA -0.107 4.350 4.470 -0.022 0.000 0.225 444 S C 1.829 176.362 174.600 -0.112 0.000 1.030 444 S CA 1.465 59.604 58.200 -0.101 0.000 0.999 444 S CB -0.462 62.606 63.200 -0.220 0.000 0.844 444 S HN 0.513 nan 8.310 nan 0.000 0.459 445 L N 0.995 122.114 121.223 -0.173 0.000 2.046 445 L HA -0.127 4.199 4.340 -0.022 0.000 0.208 445 L C 2.541 179.397 176.870 -0.022 0.000 1.077 445 L CA 1.276 56.013 54.840 -0.173 0.000 0.747 445 L CB -0.478 41.525 42.059 -0.094 0.000 0.896 445 L HN 0.228 nan 8.230 nan 0.000 0.432 446 K N -0.075 120.346 120.400 0.036 0.000 2.097 446 K HA -0.255 4.051 4.320 -0.022 0.000 0.206 446 K C 2.096 178.764 176.600 0.113 0.000 1.049 446 K CA 1.594 57.924 56.287 0.072 0.000 0.933 446 K CB -0.577 31.971 32.500 0.080 0.000 0.717 446 K HN 0.215 nan 8.250 nan 0.000 0.442 447 Y N 0.649 120.957 120.300 0.014 0.000 2.163 447 Y HA -0.090 4.447 4.550 -0.022 0.000 0.288 447 Y C 1.624 177.588 175.900 0.107 0.000 1.136 447 Y CA 1.828 59.955 58.100 0.045 0.000 1.147 447 Y CB -0.149 38.266 38.460 -0.075 0.000 0.987 447 Y HN 0.003 nan 8.280 nan 0.000 0.509 448 L N -0.738 120.579 121.223 0.157 0.000 2.187 448 L HA -0.244 4.082 4.340 -0.022 0.000 0.213 448 L C 2.747 179.669 176.870 0.087 0.000 1.100 448 L CA 1.566 56.466 54.840 0.100 0.000 0.765 448 L CB -0.683 41.368 42.059 -0.013 0.000 0.904 448 L HN 0.252 nan 8.230 nan 0.000 0.437 449 S N -0.442 115.298 115.700 0.067 0.000 2.387 449 S HA -0.141 4.316 4.470 -0.022 0.000 0.226 449 S C 1.448 176.044 174.600 -0.006 0.000 1.026 449 S CA 1.143 59.375 58.200 0.054 0.000 0.972 449 S CB -0.083 63.147 63.200 0.051 0.000 0.814 449 S HN 0.421 nan 8.310 nan 0.000 0.477 450 D N 0.219 120.600 120.400 -0.032 0.000 2.349 450 D HA 0.081 4.707 4.640 -0.022 0.000 0.224 450 D C -0.360 175.624 176.300 -0.527 0.000 1.029 450 D CA 0.522 54.398 54.000 -0.207 0.000 0.879 450 D CB -0.020 40.664 40.800 -0.194 0.000 0.906 450 D HN 0.536 nan 8.370 nan 0.000 0.528 451 H N -1.319 117.605 119.070 -0.244 0.000 2.514 451 H HA 0.220 4.763 4.556 -0.022 0.000 0.226 451 H C -1.812 173.467 175.328 -0.081 0.000 1.421 451 H CA -1.297 54.624 56.048 -0.211 0.000 1.394 451 H CB 0.931 30.460 29.762 -0.388 0.000 1.701 451 H HN -0.142 nan 8.280 nan 0.000 0.515 452 P HA -0.225 nan 4.420 nan 0.000 0.218 452 P C 0.215 177.552 177.300 0.062 0.000 1.150 452 P CA 1.564 64.690 63.100 0.043 0.000 0.841 452 P CB 0.471 32.177 31.700 0.009 0.000 0.784 453 K N 0.000 120.434 120.400 0.057 0.000 2.780 453 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 453 K CA 0.000 56.325 56.287 0.064 0.000 0.838 453 K CB 0.000 32.527 32.500 0.045 0.000 1.064 453 K HN 0.000 nan 8.250 nan 0.000 0.543